Navigation

HEAS Data Platform · Materials Science Database

Rb2GaPH

Alexandria ALEX

Alex-ID: agm007197292 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Rb2GaPH
Alex-ID
agm007197292
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
329.64
ų
Cell a
4.1429
Å
Cell b
7.8011
Å
Cell c
11.0239
Å
α angle
67.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2GaPH
Rb
4.00 · 40.0%
Ga
2.00 · 20.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-30.2239
eV
Raw total energy
-30.2239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_124_spg11

Decomposition

Rb3GaP2 RbGaH2

Computed at

2024-03-16 10:34:44.430738

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: agm007197292).

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 agm007197292
data_agm007197292
_cell_length_a     4.14292
_cell_length_b     7.80108
_cell_length_c     11.02392
_cell_angle_alpha  67.70157
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.64177
_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 0.75000 0.33524 0.83569 1.00000
  Rb2 Rb 0.75000 0.90343 0.69814 1.00000
  Rb3 Rb 0.25000 0.66476 0.16431 1.00000
  Rb4 Rb 0.25000 0.09657 0.30186 1.00000
  Ga1 Ga 0.25000 0.34573 0.55122 1.00000
  Ga2 Ga 0.75000 0.65427 0.44878 1.00000
  P1 P 0.25000 0.65079 0.56888 1.00000
  P2 P 0.75000 0.34921 0.43112 1.00000
  H1 H 0.25000 0.17599 0.70020 1.00000
  H2 H 0.75000 0.82401 0.29980 1.00000
Get direct link