Ga8Cu3Mo2
Alexandria ALEXAlex-ID: agm005282835 · Space group: I-43d (#220)
Basic Information
Formula
Ga8Cu3Mo2
Alex-ID
agm005282835
Elements
3
Sites
52
Space group
I-43d (#220)
Crystal system
cubic
Volume
869.87
ų
Cell a
10.4158
Å
Cell b
10.4158
Å
Cell c
10.4158
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ga8Cu3Mo2
Ga
32.00 · 61.5%
Cu
12.00 · 23.1%
Mo
8.00 · 15.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.1750
eV/atom
Corrected total energy
-242.6048
eV
Raw total energy
-242.6048
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5924
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B3C8_67_spg220
Decomposition
Ga8Cu3Mo2
Computed at
2022-12-16 03:03:43.052467
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: agm005282835).
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 agm005282835
data_agm005282835
_cell_length_a 10.41577
_cell_length_b 10.41577
_cell_length_c 10.41577
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 869.86565
_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
Ga1 Ga 0.99014 0.48970 0.25671 1.00000
Ga2 Ga 0.00000 0.71089 0.50000 1.00000
Ga3 Ga 0.76657 0.49956 0.50986 1.00000
Ga4 Ga 0.73343 0.24329 0.73299 1.00000
Ga5 Ga 0.50000 0.00000 0.71089 1.00000
Ga6 Ga 0.00044 0.76701 0.01030 1.00000
Ga7 Ga 0.51030 0.26701 0.50044 1.00000
Ga8 Ga 0.76701 0.01030 0.00044 1.00000
Ga9 Ga 0.28911 0.28911 0.28911 1.00000
Ga10 Ga 0.49956 0.50986 0.76657 1.00000
Ga11 Ga 0.71089 0.50000 0.00000 1.00000
Ga12 Ga 0.21089 0.50000 0.00000 1.00000
Ga13 Ga 0.26701 0.50044 0.51030 1.00000
Ga14 Ga 0.50986 0.76657 0.49956 1.00000
Ga15 Ga 0.50000 0.00000 0.21089 1.00000
Ga16 Ga 0.98970 0.49014 0.75671 1.00000
Ga17 Ga 0.78911 0.78911 0.78911 1.00000
Ga18 Ga 0.00000 0.21089 0.50000 1.00000
Ga19 Ga 0.49014 0.75671 0.98970 1.00000
Ga20 Ga 0.01030 0.00044 0.76701 1.00000
Ga21 Ga 0.75671 0.98970 0.49014 1.00000
Ga22 Ga 0.50044 0.51030 0.26701 1.00000
Ga23 Ga 0.74329 0.23343 0.23299 1.00000
Ga24 Ga 0.24329 0.73299 0.73343 1.00000
Ga25 Ga 0.23299 0.74329 0.23343 1.00000
Ga26 Ga 0.99956 0.26657 0.00986 1.00000
Ga27 Ga 0.00986 0.99956 0.26657 1.00000
Ga28 Ga 0.73299 0.73343 0.24329 1.00000
Ga29 Ga 0.26657 0.00986 0.99956 1.00000
Ga30 Ga 0.23343 0.23299 0.74329 1.00000
Ga31 Ga 0.25671 0.99014 0.48970 1.00000
Ga32 Ga 0.48970 0.25671 0.99014 1.00000
Cu1 Cu 0.75000 0.23226 0.48226 1.00000
Cu2 Cu 0.23226 0.48226 0.75000 1.00000
Cu3 Cu 0.76774 0.75000 0.51774 1.00000
Cu4 Cu 0.48226 0.75000 0.23226 1.00000
Cu5 Cu 0.25000 0.98226 0.73226 1.00000
Cu6 Cu 0.98226 0.73226 0.25000 1.00000
Cu7 Cu 0.73226 0.25000 0.98226 1.00000
Cu8 Cu 0.75000 0.51774 0.76774 1.00000
Cu9 Cu 0.25000 0.26774 0.01774 1.00000
Cu10 Cu 0.26774 0.01774 0.25000 1.00000
Cu11 Cu 0.51774 0.76774 0.75000 1.00000
Cu12 Cu 0.01774 0.25000 0.26774 1.00000
Mo1 Mo 0.50000 0.00000 0.95884 1.00000
Mo2 Mo 0.45884 0.50000 0.00000 1.00000
Mo3 Mo 0.95884 0.50000 0.00000 1.00000
Mo4 Mo 0.54116 0.54116 0.54116 1.00000
Mo5 Mo 0.00000 0.45884 0.50000 1.00000
Mo6 Mo 0.00000 0.95884 0.50000 1.00000
Mo7 Mo 0.50000 0.00000 0.45884 1.00000
Mo8 Mo 0.04116 0.04116 0.04116 1.00000
