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RbPRhSe3

Alexandria ALEX

Alex-ID: agm002233641 · Space group: C2/m (#12)

Basic Information

Formula
RbPRhSe3
Alex-ID
agm002233641
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
362.88
ų
Cell a
7.4789
Å
Cell b
7.4789
Å
Cell c
8.5842
Å
α angle
65.52
°
β angle
65.52
°
γ angle
59.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbPRhSe3
P
2.00 · 16.7%
Rh
2.00 · 16.7%
Se
6.00 · 50.0%
Rb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4389
eV/atom
Formation energy
-0.2466
eV/atom
Corrected total energy
-51.3601
eV
Raw total energy
-51.3601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.4653
Total magnetisation
0.7196
μB

Additional Information

Prototype ID

ABCD3_3_spg12

Decomposition

Rb4P2Se9 Rh3Se8 PRhSe Rb3PSe4

Computed at

2023-03-26 15:37:29.219544

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: agm002233641).

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 agm002233641
data_agm002233641
_cell_length_a     7.47887
_cell_length_b     7.47887
_cell_length_c     8.58417
_cell_angle_alpha  65.51556
_cell_angle_beta   65.51556
_cell_angle_gamma  59.29877
_cell_volume       362.87812
_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
  P1 P 0.03547 0.03547 0.35142 1.00000
  P2 P 0.96453 0.96453 0.64858 1.00000
  Rh1 Rh 0.15982 0.84017 1.00000 1.00000
  Rh2 Rh 0.84017 0.15982 1.00000 1.00000
  Se1 Se 0.22473 0.22473 0.21800 1.00000
  Se2 Se 0.16860 0.70618 0.30263 1.00000
  Se3 Se 0.70618 0.16860 0.30263 1.00000
  Se4 Se 0.29382 0.83140 0.69737 1.00000
  Se5 Se 0.83140 0.29382 0.69737 1.00000
  Se6 Se 0.77527 0.77527 0.78200 1.00000
  Rb1 Rb 0.70146 0.70146 0.23964 1.00000
  Rb2 Rb 0.29854 0.29854 0.76036 1.00000
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