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Rb7PH12

Alexandria ALEX

Alex-ID: agm007352540 · Space group: P1 (#1)

Basic Information

Formula
Rb7PH12
Alex-ID
agm007352540
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
623.96
ų
Cell a
5.0881
Å
Cell b
10.1208
Å
Cell c
13.4203
Å
α angle
111.90
°
β angle
100.89
°
γ angle
78.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb7PH12
Rb
7.00 · 35.0%
P
1.00 · 5.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
-0.0844
eV/atom
Corrected total energy
-52.7480
eV
Raw total energy
-52.7480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
4.4541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_341_spg1

Decomposition

RbPH2 RbPH10 RbH

Computed at

2024-02-20 09:24:36

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: agm007352540).

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 agm007352540
data_agm007352540
_cell_length_a     5.08806
_cell_length_b     10.12076
_cell_length_c     13.42026
_cell_angle_alpha  111.90277
_cell_angle_beta   100.88822
_cell_angle_gamma  78.89276
_cell_volume       623.96291
_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 0.99476 0.63000 0.25936 1.00000
  Rb2 Rb 0.86255 0.56332 0.85353 1.00000
  Rb3 Rb 0.82446 0.19692 0.28721 1.00000
  Rb4 Rb 0.34106 0.85536 0.05157 1.00000
  Rb5 Rb 0.20304 0.79587 0.72526 1.00000
  Rb6 Rb 0.19742 0.18746 0.98851 1.00000
  Rb7 Rb 0.57627 0.13457 0.72974 1.00000
  P1 P 0.74048 0.93042 0.89925 1.00000
  H1 H 0.85845 0.00836 0.51868 1.00000
  H2 H 0.63228 0.28964 0.50676 1.00000
  H3 H 0.77741 0.98330 0.46208 1.00000
  H4 H 0.72989 0.30096 0.55922 1.00000
  H5 H 0.16487 0.44577 0.57040 1.00000
  H6 H 0.16730 0.44471 0.51327 1.00000
  H7 H 0.65617 0.61318 0.57100 1.00000
  H8 H 0.61735 0.58516 0.50982 1.00000
  H9 H 0.33450 0.88438 0.52578 1.00000
  H10 H 0.19690 0.16446 0.52749 1.00000
  H11 H 0.37144 0.85340 0.46809 1.00000
  H12 H 0.25343 0.13276 0.47299 1.00000
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