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Pm8Rh3SeBr4

Alexandria ALEX

Alex-ID: agm004714824 · Space group: R-3m (#166)

Basic Information

Formula
Pm8Rh3SeBr4
Alex-ID
agm004714824
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
461.70
ų
Cell a
8.3678
Å
Cell b
9.0201
Å
Cell c
8.3674
Å
α angle
117.66
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8Rh3SeBr4
Pm
8.00 · 50.0%
Rh
3.00 · 18.8%
Se
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.1438
eV/atom
Corrected total energy
-88.5422
eV
Raw total energy
-88.5422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pm7Rh3 Pm2SeBr2 PmSe Pm2RhBr

Computed at

2023-02-05 09:17:31.971530

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: agm004714824).

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 agm004714824
data_agm004714824
_cell_length_a     8.36784
_cell_length_b     9.02008
_cell_length_c     8.36743
_cell_angle_alpha  117.66283
_cell_angle_beta   120.00161
_cell_angle_gamma  90.00000
_cell_volume       461.70205
_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
  Pm1 Pm 0.24265 0.69923 0.95674 1.00000
  Pm2 Pm 0.24276 0.69936 0.48551 1.00000
  Pm3 Pm 0.26831 0.30514 0.53663 1.00000
  Pm4 Pm 0.71408 0.69923 0.95674 1.00000
  Pm5 Pm 0.28592 0.30077 0.04326 1.00000
  Pm6 Pm 0.73169 0.69486 0.46337 1.00000
  Pm7 Pm 0.75724 0.30064 0.51449 1.00000
  Pm8 Pm 0.75735 0.30077 0.04326 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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