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Cs2Rb(GaP)2

Alexandria ALEX

Alex-ID: agm017053529 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Rb(GaP)2
Alex-ID
agm017053529
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.84
ų
Cell a
7.3979
Å
Cell b
7.3979
Å
Cell c
9.9255
Å
α angle
76.35
°
β angle
103.65
°
γ angle
148.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Rb(GaP)2
Cs
2.00 · 28.6%
Rb
1.00 · 14.3%
Ga
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0373
eV/atom
Formation energy
-0.3348
eV/atom
Corrected total energy
-21.9021
eV
Raw total energy
-21.9021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
1.9957
Total magnetisation
0.2119
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

Rb3GaP2 Cs3GaP2 RbGa3 GaP

Computed at

2025-06-26 06:36:01

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: agm017053529).

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 agm017053529
data_agm017053529
_cell_length_a     7.39791
_cell_length_b     7.39791
_cell_length_c     9.92555
_cell_angle_alpha  76.35384
_cell_angle_beta   103.64616
_cell_angle_gamma  148.92672
_cell_volume       271.83648
_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 0.70711 0.29289 0.69403 1.00000
  Cs2 Cs 0.29289 0.70711 0.30597 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.03386 0.96614 0.39683 1.00000
  Ga2 Ga 0.96614 0.03386 0.60317 1.00000
  P1 P 0.42476 0.57524 0.70475 1.00000
  P2 P 0.57524 0.42476 0.29525 1.00000
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