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Rb3(GaP2)2

Alexandria ALEX

Alex-ID: agm005658706 · Space group: C2/c (#15)

Basic Information

Formula
Rb3(GaP2)2
Alex-ID
agm005658706
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
534.68
ų
Cell a
7.4615
Å
Cell b
8.7174
Å
Cell c
8.7174
Å
α angle
77.25
°
β angle
78.49
°
γ angle
78.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(GaP2)2
Rb
6.00 · 33.3%
Ga
4.00 · 22.2%
P
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.2743
eV/atom
Corrected total energy
-66.1399
eV
Raw total energy
-66.1399
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_444_spg15

Decomposition

Rb2P3 Rb3GaP2 GaP

Computed at

2023-06-27 23:11:02.670954

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: agm005658706).

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 agm005658706
data_agm005658706
_cell_length_a     7.46148
_cell_length_b     8.71739
_cell_length_c     8.71739
_cell_angle_alpha  77.24547
_cell_angle_beta   78.48870
_cell_angle_gamma  78.48870
_cell_volume       534.68305
_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
  Rb1 Rb 0.94080 0.98196 0.25013 1.00000
  Rb2 Rb 0.55920 0.74987 0.01804 1.00000
  Rb3 Rb 0.05920 0.01804 0.74987 1.00000
  Rb4 Rb 0.44080 0.25013 0.98196 1.00000
  Rb5 Rb 0.25000 0.58712 0.41288 1.00000
  Rb6 Rb 0.75000 0.41288 0.58712 1.00000
  Ga1 Ga 0.52406 0.18074 0.40611 1.00000
  Ga2 Ga 0.97594 0.59389 0.81926 1.00000
  Ga3 Ga 0.47594 0.81926 0.59389 1.00000
  Ga4 Ga 0.02406 0.40611 0.18074 1.00000
  P1 P 0.39014 0.97997 0.33118 1.00000
  P2 P 0.10986 0.66882 0.02003 1.00000
  P3 P 0.60986 0.02003 0.66882 1.00000
  P4 P 0.89014 0.33118 0.97997 1.00000
  P5 P 0.19136 0.20903 0.38264 1.00000
  P6 P 0.30864 0.61736 0.79097 1.00000
  P7 P 0.80864 0.79097 0.61736 1.00000
  P8 P 0.69136 0.38264 0.20903 1.00000
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