Zr3(AsCl3)2
Alexandria ALEXAlex-ID: agm071027302 · Space group: P4_332 (#212)
Basic Information
Formula
Zr3(AsCl3)2
Alex-ID
agm071027302
Elements
3
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,400.83
ų
Cell a
11.1891
Å
Cell b
11.1891
Å
Cell c
11.1891
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr3(AsCl3)2
Zr
12.00 · 27.3%
As
8.00 · 18.2%
Cl
24.00 · 54.5%
Energy & Stability
Energy above hull
0.1192
eV/atom
Formation energy
-1.7413
eV/atom
Corrected total energy
-246.4856
eV
Raw total energy
-246.4856
eV
Electronic Structure
Indirect band gap
1.3830
eV
Direct band gap
1.4547
eV
DOS at Fermi level
-0.0073
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C6_800_spg212
Decomposition
ZrAs2 ZrAs ZrCl4
Computed at
2024-08-06 00:27:19.040978
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071027302).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071027302
data_agm071027302
_cell_length_a 11.18911
_cell_length_b 11.18911
_cell_length_c 11.18911
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1400.83487
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1 Zr 0.12500 0.58687 0.66313 1.00000
Zr2 Zr 0.37500 0.41313 0.16313 1.00000
Zr3 Zr 0.87500 0.08687 0.83687 1.00000
Zr4 Zr 0.62500 0.91313 0.33687 1.00000
Zr5 Zr 0.66313 0.12500 0.58687 1.00000
Zr6 Zr 0.16313 0.37500 0.41313 1.00000
Zr7 Zr 0.83687 0.87500 0.08687 1.00000
Zr8 Zr 0.33687 0.62500 0.91313 1.00000
Zr9 Zr 0.58687 0.66313 0.12500 1.00000
Zr10 Zr 0.41313 0.16313 0.37500 1.00000
Zr11 Zr 0.08687 0.83687 0.87500 1.00000
Zr12 Zr 0.91313 0.33687 0.62500 1.00000
As1 As 0.39734 0.39734 0.39734 1.00000
As2 As 0.10266 0.60266 0.89734 1.00000
As3 As 0.60266 0.89734 0.10266 1.00000
As4 As 0.89734 0.10266 0.60266 1.00000
As5 As 0.64734 0.14734 0.35266 1.00000
As6 As 0.85266 0.85266 0.85266 1.00000
As7 As 0.14734 0.35266 0.64734 1.00000
As8 As 0.35266 0.64734 0.14734 1.00000
Cl1 Cl 0.89767 0.57070 0.63981 1.00000
Cl2 Cl 0.60233 0.42930 0.13981 1.00000
Cl3 Cl 0.10233 0.07070 0.86019 1.00000
Cl4 Cl 0.39767 0.92930 0.36019 1.00000
Cl5 Cl 0.63981 0.89767 0.57070 1.00000
Cl6 Cl 0.13981 0.60233 0.42930 1.00000
Cl7 Cl 0.86019 0.10233 0.07070 1.00000
Cl8 Cl 0.36019 0.39767 0.92930 1.00000
Cl9 Cl 0.57070 0.63981 0.89767 1.00000
Cl10 Cl 0.42930 0.13981 0.60233 1.00000
Cl11 Cl 0.07070 0.86019 0.10233 1.00000
Cl12 Cl 0.92930 0.36019 0.39767 1.00000
Cl13 Cl 0.82070 0.64767 0.11019 1.00000
Cl14 Cl 0.67930 0.35233 0.61019 1.00000
Cl15 Cl 0.32070 0.85233 0.88981 1.00000
Cl16 Cl 0.17930 0.14767 0.38981 1.00000
Cl17 Cl 0.14767 0.38981 0.17930 1.00000
Cl18 Cl 0.85233 0.88981 0.32070 1.00000
Cl19 Cl 0.35233 0.61019 0.67930 1.00000
Cl20 Cl 0.64767 0.11019 0.82070 1.00000
Cl21 Cl 0.88981 0.32070 0.85233 1.00000
Cl22 Cl 0.38981 0.17930 0.14767 1.00000
Cl23 Cl 0.11019 0.82070 0.64767 1.00000
Cl24 Cl 0.61019 0.67930 0.35233 1.00000
