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Cs(GaP)3

Alexandria ALEX

Alex-ID: agm003549219 · Space group: R-3 (#148)

Basic Information

Formula
Cs(GaP)3
Alex-ID
agm003549219
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
381.11
ų
Cell a
7.1473
Å
Cell b
7.1473
Å
Cell c
9.5519
Å
α angle
68.03
°
β angle
68.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(GaP)3
Cs
2.00 · 14.3%
Ga
6.00 · 42.9%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.2910
eV/atom
Corrected total energy
-56.4223
eV
Raw total energy
-56.4223
eV

Electronic Structure

Indirect band gap
0.0069
eV
Direct band gap
0.3867
eV
DOS at Fermi level
4.2470
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_297_spg148

Decomposition

Cs3GaP2 GaP CsGa3

Computed at

2022-04-04 03:16:27.557924

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: agm003549219).

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 agm003549219
data_agm003549219
_cell_length_a     7.14735
_cell_length_b     7.14735
_cell_length_c     9.55187
_cell_angle_alpha  68.02923
_cell_angle_beta   68.02923
_cell_angle_gamma  60.00000
_cell_volume       381.11122
_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 0.33341 0.33341 0.99978 1.00000
  Cs2 Cs 0.66659 0.66659 0.00022 1.00000
  Ga1 Ga 0.46118 0.79612 0.61268 1.00000
  Ga2 Ga 0.79612 0.13002 0.61268 1.00000
  Ga3 Ga 0.13002 0.46118 0.61268 1.00000
  Ga4 Ga 0.86998 0.53882 0.38732 1.00000
  Ga5 Ga 0.20388 0.86998 0.38732 1.00000
  Ga6 Ga 0.53882 0.20388 0.38732 1.00000
  P1 P 0.22607 0.56044 0.31955 1.00000
  P2 P 0.89394 0.22607 0.31955 1.00000
  P3 P 0.56044 0.89394 0.31955 1.00000
  P4 P 0.43956 0.10606 0.68045 1.00000
  P5 P 0.10606 0.77393 0.68045 1.00000
  P6 P 0.77393 0.43956 0.68045 1.00000
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