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Rb6PSe8

Alexandria ALEX

Alex-ID: agm072811656 · Space group: P1 (#1)

Basic Information

Formula
Rb6PSe8
Alex-ID
agm072811656
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
567.31
ų
Cell a
7.0380
Å
Cell b
9.0644
Å
Cell c
10.3895
Å
α angle
63.16
°
β angle
74.89
°
γ angle
77.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6PSe8
Rb
6.00 · 40.0%
P
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-0.7721
eV/atom
Corrected total energy
-50.7224
eV
Raw total energy
-50.7224
eV

Electronic Structure

Indirect band gap
0.0016
eV
Direct band gap
0.2180
eV
DOS at Fermi level
4.1722
Total magnetisation
0.7546
μB

Additional Information

Prototype ID

AB6C8_600_spg2

Decomposition

Rb2Se3 Rb3PSe4 RbSe

Computed at

2024-10-07 07:04:13.312176

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: agm072811656).

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 agm072811656
data_agm072811656
_cell_length_a     7.03803
_cell_length_b     9.06441
_cell_length_c     10.38953
_cell_angle_alpha  63.15826
_cell_angle_beta   74.89292
_cell_angle_gamma  77.59469
_cell_volume       567.31288
_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 0.45184 0.88594 0.76243 1.00000
  Rb2 Rb 0.28854 0.38842 0.84581 1.00000
  Rb3 Rb 0.14596 0.75847 0.44514 1.00000
  Rb4 Rb 0.65698 0.11544 0.24595 1.00000
  Rb5 Rb 0.76850 0.60727 0.17372 1.00000
  Rb6 Rb 0.89560 0.27770 0.56022 1.00000
  P1 P 0.91703 0.99455 0.89662 1.00000
  Se1 Se 0.09010 0.91527 0.07306 1.00000
  Se2 Se 0.58960 0.01939 0.98279 1.00000
  Se3 Se 0.26468 0.44029 0.25005 1.00000
  Se4 Se 0.13480 0.22512 0.23302 1.00000
  Se5 Se 0.40326 0.34042 0.46752 1.00000
  Se6 Se 0.78087 0.54332 0.74682 1.00000
  Se7 Se 0.96399 0.80969 0.79119 1.00000
  Se8 Se 0.64825 0.67873 0.52565 1.00000
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