Cs3GaAs2
Alexandria ALEXAlex-ID: agm005265070 · Space group: P2_1/c (#14)
Basic Information
Formula
Cs3GaAs2
Alex-ID
agm005265070
Elements
3
Sites
48
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
2,049.33
ų
Cell a
9.0860
Å
Cell b
11.5849
Å
Cell c
19.7666
Å
α angle
80.05
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs3GaAs2
Cs
24.00 · 50.0%
Ga
8.00 · 16.7%
As
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.4848
eV/atom
Corrected total energy
-142.4530
eV
Raw total energy
-142.4530
eV
Electronic Structure
Indirect band gap
0.7213
eV
Direct band gap
0.7359
eV
DOS at Fermi level
-0.7149
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3_254_spg14
Decomposition
Cs3GaAs2
Computed at
2023-03-22 04:11:12.844775
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: agm005265070).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005265070
data_agm005265070
_cell_length_a 9.08599
_cell_length_b 11.58487
_cell_length_c 19.76664
_cell_angle_alpha 80.04825
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2049.33070
_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
Cs1 Cs 0.91691 0.37509 0.89268 1.00000
Cs2 Cs 0.41691 0.62491 0.60732 1.00000
Cs3 Cs 0.08309 0.62491 0.10732 1.00000
Cs4 Cs 0.58309 0.37509 0.39268 1.00000
Cs5 Cs 0.38113 0.29188 0.84022 1.00000
Cs6 Cs 0.88113 0.70812 0.65978 1.00000
Cs7 Cs 0.61887 0.70812 0.15978 1.00000
Cs8 Cs 0.11887 0.29188 0.34022 1.00000
Cs9 Cs 0.53682 0.15254 0.03288 1.00000
Cs10 Cs 0.03682 0.84746 0.46712 1.00000
Cs11 Cs 0.46318 0.84746 0.96712 1.00000
Cs12 Cs 0.96318 0.15254 0.53288 1.00000
Cs13 Cs 0.39661 0.25631 0.57775 1.00000
Cs14 Cs 0.89661 0.74369 0.92225 1.00000
Cs15 Cs 0.60339 0.74369 0.42225 1.00000
Cs16 Cs 0.10339 0.25631 0.07775 1.00000
Cs17 Cs 0.04908 0.07881 0.75945 1.00000
Cs18 Cs 0.54908 0.92119 0.74055 1.00000
Cs19 Cs 0.95092 0.92119 0.24055 1.00000
Cs20 Cs 0.45092 0.07881 0.25945 1.00000
Cs21 Cs 0.74691 0.36185 0.70858 1.00000
Cs22 Cs 0.24691 0.63815 0.79142 1.00000
Cs23 Cs 0.25309 0.63815 0.29142 1.00000
Cs24 Cs 0.75309 0.36185 0.20858 1.00000
Ga1 Ga 0.88114 0.04598 0.94374 1.00000
Ga2 Ga 0.38114 0.95402 0.55626 1.00000
Ga3 Ga 0.11886 0.95402 0.05626 1.00000
Ga4 Ga 0.61886 0.04598 0.44374 1.00000
Ga5 Ga 0.05497 0.46086 0.57627 1.00000
Ga6 Ga 0.55497 0.53914 0.92373 1.00000
Ga7 Ga 0.94503 0.53914 0.42373 1.00000
Ga8 Ga 0.44503 0.46086 0.07627 1.00000
As1 As 0.70013 0.10250 0.85829 1.00000
As2 As 0.20013 0.89750 0.64171 1.00000
As3 As 0.29987 0.89750 0.14171 1.00000
As4 As 0.79987 0.10250 0.35829 1.00000
As5 As 0.84597 0.95099 0.06516 1.00000
As6 As 0.34597 0.04901 0.43484 1.00000
As7 As 0.15403 0.04901 0.93484 1.00000
As8 As 0.65403 0.95099 0.56516 1.00000
As9 As 0.79788 0.49318 0.53169 1.00000
As10 As 0.29788 0.50682 0.96831 1.00000
As11 As 0.20212 0.50682 0.46831 1.00000
As12 As 0.70212 0.49318 0.03169 1.00000
As13 As 0.14198 0.39954 0.69095 1.00000
As14 As 0.64198 0.60046 0.80905 1.00000
As15 As 0.85802 0.60046 0.30906 1.00000
As16 As 0.35802 0.39954 0.19095 1.00000
