Navigation

HEAS Data Platform · Materials Science Database

Rb2PHSe4

Alexandria ALEX

Alex-ID: agm004869413 · Space group: C2/c (#15)

Basic Information

Formula
Rb2PHSe4
Alex-ID
agm004869413
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
521.90
ų
Cell a
8.6133
Å
Cell b
8.6133
Å
Cell c
9.5959
Å
α angle
120.12
°
β angle
120.12
°
γ angle
84.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2PHSe4
Rb
4.00 · 25.0%
P
2.00 · 12.5%
H
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5307
eV/atom
Formation energy
-0.0976
eV/atom
Corrected total energy
-50.6557
eV
Raw total energy
-50.6557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
4.8847
Total magnetisation
0.8176
μB

Additional Information

Prototype ID

ABC2D4_562_spg15

Decomposition

H3Se Rb4P2Se9 PH3 Rb3PSe4

Computed at

2022-07-14 08:53:27.233122

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: agm004869413).

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 agm004869413
data_agm004869413
_cell_length_a     8.61333
_cell_length_b     8.61334
_cell_length_c     9.59592
_cell_angle_alpha  120.11989
_cell_angle_beta   120.11997
_cell_angle_gamma  84.12899
_cell_volume       521.90038
_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 0.00000 1.00000
  Rb2 Rb 0.50000 0.00000 0.50000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.50000 0.50000 1.00000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.99999 0.00000 1.00000 1.00000
  H1 H 0.00000 0.50000 0.00001 1.00000
  H2 H 1.00000 0.50000 0.49999 1.00000
  Se1 Se 0.17680 0.73032 0.93023 1.00000
  Se2 Se 0.76967 0.32320 0.56977 1.00000
  Se3 Se 0.23032 0.67679 0.43023 1.00000
  Se4 Se 0.82321 0.26968 0.06978 1.00000
  Se5 Se 0.04475 0.74622 0.11203 1.00000
  Se6 Se 0.75377 0.45525 0.38798 1.00000
  Se7 Se 0.24622 0.54475 0.61202 1.00000
  Se8 Se 0.95525 0.25378 0.88798 1.00000
Get direct link