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Rb3Ga4PI12

Alexandria ALEX

Alex-ID: agm079236264 · Space group: I23 (#197)

Basic Information

Formula
Rb3Ga4PI12
Alex-ID
agm079236264
Elements
4
Sites
20
Space group
I23 (#197)
Crystal system
cubic
Volume
897.96
ų
Cell a
10.5267
Å
Cell b
10.5267
Å
Cell c
10.5267
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ga4PI12
Rb
3.00 · 15.0%
Ga
4.00 · 20.0%
P
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-0.7900
eV/atom
Corrected total energy
-54.8318
eV
Raw total energy
-54.8318
eV

Electronic Structure

Indirect band gap
2.3033
eV
Direct band gap
2.3140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_434_spg197

Decomposition

GaP RbGaI4

Computed at

2025-01-16 01:11:10

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: agm079236264).

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 agm079236264
data_agm079236264
_cell_length_a     10.52671
_cell_length_b     10.52671
_cell_length_c     10.52671
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       897.95712
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.76986 1.00000
  Ga2 Ga 0.23014 0.23014 0.23014 1.00000
  Ga3 Ga 0.00000 0.76986 0.00000 1.00000
  Ga4 Ga 0.76986 0.00000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  I1 I 0.20735 0.47808 0.27535 1.00000
  I2 I 0.20273 0.93200 0.72465 1.00000
  I3 I 0.79265 0.06800 0.27073 1.00000
  I4 I 0.79727 0.52192 0.72927 1.00000
  I5 I 0.52192 0.72927 0.79727 1.00000
  I6 I 0.06800 0.27073 0.79265 1.00000
  I7 I 0.93200 0.72465 0.20273 1.00000
  I8 I 0.47808 0.27535 0.20735 1.00000
  I9 I 0.27073 0.79265 0.06800 1.00000
  I10 I 0.72927 0.79727 0.52192 1.00000
  I11 I 0.27535 0.20735 0.47808 1.00000
  I12 I 0.72465 0.20273 0.93200 1.00000
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