Zn4SbPCl3
Alexandria ALEXAlex-ID: agm018316664 · Space group: Pa-3 (#205)
Basic Information
Formula
Zn4SbPCl3
Alex-ID
agm018316664
Elements
4
Sites
72
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,705.29
ų
Cell a
11.9472
Å
Cell b
11.9472
Å
Cell c
11.9472
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zn4SbPCl3
Zn
32.00 · 44.4%
Sb
8.00 · 11.1%
P
8.00 · 11.1%
Cl
24.00 · 33.3%
Energy & Stability
Energy above hull
0.0165
eV/atom
Formation energy
-0.8108
eV/atom
Corrected total energy
-205.6294
eV
Raw total energy
-205.6294
eV
Electronic Structure
Indirect band gap
1.8961
eV
Direct band gap
1.8961
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC3D4_54_spg205
Decomposition
ZnSb Zn3P2 ZnCl2
Computed at
2024-12-06 03:47:00
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: agm018316664).
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 agm018316664
data_agm018316664
_cell_length_a 11.94720
_cell_length_b 11.94720
_cell_length_c 11.94720
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1705.28930
_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
Zn1 Zn 0.22928 0.22928 0.22928 1.00000
Zn2 Zn 0.77072 0.77072 0.77072 1.00000
Zn3 Zn 0.27072 0.77072 0.72928 1.00000
Zn4 Zn 0.77072 0.72928 0.27072 1.00000
Zn5 Zn 0.72928 0.22928 0.27072 1.00000
Zn6 Zn 0.22928 0.27072 0.72928 1.00000
Zn7 Zn 0.72928 0.27072 0.77072 1.00000
Zn8 Zn 0.27072 0.72928 0.22928 1.00000
Zn9 Zn 0.97237 0.25459 0.01941 1.00000
Zn10 Zn 0.02763 0.74541 0.98059 1.00000
Zn11 Zn 0.52763 0.74541 0.51941 1.00000
Zn12 Zn 0.02763 0.75459 0.48059 1.00000
Zn13 Zn 0.01941 0.97237 0.25459 1.00000
Zn14 Zn 0.47237 0.25459 0.48059 1.00000
Zn15 Zn 0.97237 0.24541 0.51941 1.00000
Zn16 Zn 0.98059 0.02763 0.74541 1.00000
Zn17 Zn 0.47237 0.24541 0.98059 1.00000
Zn18 Zn 0.51941 0.52763 0.74541 1.00000
Zn19 Zn 0.52763 0.75459 0.01941 1.00000
Zn20 Zn 0.48059 0.47237 0.25459 1.00000
Zn21 Zn 0.48059 0.02763 0.75459 1.00000
Zn22 Zn 0.51941 0.97237 0.24541 1.00000
Zn23 Zn 0.98059 0.47237 0.24541 1.00000
Zn24 Zn 0.01941 0.52763 0.75459 1.00000
Zn25 Zn 0.25459 0.01941 0.97237 1.00000
Zn26 Zn 0.74541 0.98059 0.02763 1.00000
Zn27 Zn 0.75459 0.48059 0.02763 1.00000
Zn28 Zn 0.24541 0.51941 0.97237 1.00000
Zn29 Zn 0.24541 0.98059 0.47237 1.00000
Zn30 Zn 0.75459 0.01941 0.52763 1.00000
Zn31 Zn 0.74541 0.51941 0.52763 1.00000
Zn32 Zn 0.25459 0.48059 0.47237 1.00000
Sb1 Sb 0.10486 0.10486 0.10486 1.00000
Sb2 Sb 0.89514 0.89514 0.89514 1.00000
Sb3 Sb 0.39514 0.89514 0.60486 1.00000
Sb4 Sb 0.89514 0.60486 0.39514 1.00000
Sb5 Sb 0.60486 0.10486 0.39514 1.00000
Sb6 Sb 0.10486 0.39514 0.60486 1.00000
Sb7 Sb 0.60486 0.39514 0.89514 1.00000
Sb8 Sb 0.39514 0.60486 0.10486 1.00000
P1 P 0.44663 0.44663 0.44663 1.00000
P2 P 0.55337 0.55337 0.55337 1.00000
P3 P 0.05337 0.55337 0.94663 1.00000
P4 P 0.55337 0.94663 0.05337 1.00000
P5 P 0.94663 0.44663 0.05337 1.00000
P6 P 0.44663 0.05337 0.94663 1.00000
P7 P 0.94663 0.05337 0.55337 1.00000
P8 P 0.05337 0.94663 0.44663 1.00000
Cl1 Cl 0.18036 0.42246 0.27270 1.00000
Cl2 Cl 0.81964 0.57754 0.72730 1.00000
Cl3 Cl 0.31964 0.57754 0.77270 1.00000
Cl4 Cl 0.81964 0.92246 0.22730 1.00000
Cl5 Cl 0.27270 0.18036 0.42246 1.00000
Cl6 Cl 0.68036 0.42246 0.22730 1.00000
Cl7 Cl 0.18036 0.07754 0.77270 1.00000
Cl8 Cl 0.72730 0.81964 0.57754 1.00000
Cl9 Cl 0.68036 0.07754 0.72730 1.00000
Cl10 Cl 0.77270 0.31964 0.57754 1.00000
Cl11 Cl 0.31964 0.92246 0.27270 1.00000
Cl12 Cl 0.22730 0.68036 0.42246 1.00000
Cl13 Cl 0.22730 0.81964 0.92246 1.00000
Cl14 Cl 0.77270 0.18036 0.07754 1.00000
Cl15 Cl 0.72730 0.68036 0.07754 1.00000
Cl16 Cl 0.27270 0.31964 0.92246 1.00000
Cl17 Cl 0.42246 0.27270 0.18036 1.00000
Cl18 Cl 0.57754 0.72730 0.81964 1.00000
Cl19 Cl 0.92246 0.22730 0.81964 1.00000
Cl20 Cl 0.07754 0.77270 0.18036 1.00000
Cl21 Cl 0.07754 0.72730 0.68036 1.00000
Cl22 Cl 0.92246 0.27270 0.31964 1.00000
Cl23 Cl 0.57754 0.77270 0.31964 1.00000
Cl24 Cl 0.42246 0.22730 0.68036 1.00000
