α-(ET)₂I₃

Conditions

Material	α-(ET)₂I₃
Temperature	100.0 K
Pressure	Ambient

Parameters

a	9.068 Å	α	96.56 °
b	10.721 Å	β	97.75 °
c	17.403 Å	γ	91.14 °
Volume		1664.384 Å³

Symmetry

Cell setting	Triclinic
Spacegroup	P -1
# Symmetry ops.	2

3D Crystal Structure

Color

Model

Display

Molecule # 1
Molecule # 2
Molecule # 3
Molecule # 4
Molecule # 5
Molecule # 6
Molecule # 7
Molecule # 8
Molecule # 9
Molecule # 10
Molecule # 11
Molecule # 12
Molecule # 13
Molecule # 14

Molecule # 15
Molecule # 16
Molecule # 17
Molecule # 18

2D Electronic Structure

Filling used: 0.750

Band path
Show lattice
Show BZ

6-311G*
3-21G
6-311G
6-31G
6-31G*
def2-SVP

2D Crystal Structure

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Show hoppings (6-311G)
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Associated measurements (12)