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Cs2La(GaAs2)2

Alexandria ALEX

Alex-ID: agm004564346 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs2La(GaAs2)2
Alex-ID
agm004564346
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.88
ų
Cell a
4.2431
Å
Cell b
8.7256
Å
Cell c
8.3962
Å
α angle
107.49
°
β angle
104.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2La(GaAs2)2
Cs
2.00 · 22.2%
La
1.00 · 11.1%
Ga
2.00 · 22.2%
As
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-0.6346
eV/atom
Corrected total energy
-37.0082
eV
Raw total energy
-37.0082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

Cs3GaAs2 Cs2As3 LaAs GaAs

Computed at

2022-06-19 13:40:12.901695

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: agm004564346).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm004564346
data_agm004564346
_cell_length_a     4.24310
_cell_length_b     8.72561
_cell_length_c     8.39619
_cell_angle_alpha  107.49458
_cell_angle_beta   104.63617
_cell_angle_gamma  90.00000
_cell_volume       285.88440
_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 0.13610 0.55232 0.27221 1.00000
  Cs2 Cs 0.86390 0.44768 0.72779 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66707 0.96450 0.33413 1.00000
  Ga2 Ga 0.33293 0.03550 0.66587 1.00000
  As1 As 0.20304 0.14739 0.40608 1.00000
  As2 As 0.79696 0.85261 0.59392 1.00000
  As3 As 0.51996 0.76639 0.03991 1.00000
  As4 As 0.48004 0.23361 0.96009 1.00000
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