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K2Rb(GaP)2

Alexandria ALEX

Alex-ID: agm017239983 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K2Rb(GaP)2
Alex-ID
agm017239983
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.14
ų
Cell a
6.7223
Å
Cell b
6.7223
Å
Cell c
9.7332
Å
α angle
78.19
°
β angle
101.81
°
γ angle
145.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb(GaP)2
K
2.00 · 28.6%
Rb
1.00 · 14.3%
Ga
2.00 · 28.6%
P
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
-0.3496
eV/atom
Corrected total energy
-22.4976
eV
Raw total energy
-22.4976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

K2GaP2 Rb3GaP2 K8Rb(GaP2)3 RbGa3

Computed at

2025-05-07 19:13:27

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: agm017239983).

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 agm017239983
data_agm017239983
_cell_length_a     6.72229
_cell_length_b     6.72229
_cell_length_c     9.73325
_cell_angle_alpha  78.18712
_cell_angle_beta   101.81288
_cell_angle_gamma  145.69419
_cell_volume       242.14044
_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
  K1 K 0.30247 0.69753 0.83698 1.00000
  K2 K 0.69753 0.30247 0.16302 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Ga1 Ga 0.96746 0.03254 0.11014 1.00000
  Ga2 Ga 0.03254 0.96746 0.88986 1.00000
  P1 P 0.58716 0.41284 0.79104 1.00000
  P2 P 0.41284 0.58716 0.20896 1.00000
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