Navigation

HEAS Data Platform · Materials Science Database

Rb5P(Se2F)2

Alexandria ALEX

Alex-ID: agm004680452 · Space group: Amm2 (#38)

Basic Information

Formula
Rb5P(Se2F)2
Alex-ID
agm004680452
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
423.25
ų
Cell a
7.6549
Å
Cell b
7.3364
Å
Cell c
8.8340
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5P(Se2F)2
Rb
5.00 · 41.7%
P
1.00 · 8.3%
Se
4.00 · 33.3%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-1.4994
eV/atom
Corrected total energy
-45.0441
eV
Raw total energy
-45.0441
eV

Electronic Structure

Indirect band gap
1.8031
eV
Direct band gap
1.8180
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D5_22_spg38

Decomposition

Rb3PSe4 RbF

Computed at

2022-06-22 21:56:59.015674

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: agm004680452).

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 agm004680452
data_agm004680452
_cell_length_a     7.65493
_cell_length_b     7.33644
_cell_length_c     8.83400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.44676
_cell_volume       423.24968
_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 0.12721 0.41808 0.27772 1.00000
  Rb2 Rb 0.29906 0.00000 0.50000 1.00000
  Rb3 Rb 0.12721 0.41808 0.72228 1.00000
  Rb4 Rb 0.70912 0.58192 0.72228 1.00000
  Rb5 Rb 0.70912 0.58192 0.27772 1.00000
  P1 P 0.41917 0.00000 0.00000 1.00000
  Se1 Se 0.58742 0.00000 0.20733 1.00000
  Se2 Se 0.58742 0.00000 0.79267 1.00000
  Se3 Se 0.38306 0.28261 0.00000 1.00000
  Se4 Se 0.10046 0.71739 0.00000 1.00000
  F1 F 0.97380 0.59120 0.50000 1.00000
  F2 F 0.38260 0.40880 0.50000 1.00000
Get direct link