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PmBiRhSe

Alexandria ALEX

Alex-ID: agm005203607 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmBiRhSe
Alex-ID
agm005203607
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
198.67
ų
Cell a
4.8922
Å
Cell b
4.8922
Å
Cell c
8.3006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmBiRhSe
Pm
2.00 · 25.0%
Bi
2.00 · 25.0%
Rh
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1591
eV/atom
Formation energy
-0.8837
eV/atom
Corrected total energy
-46.0168
eV
Raw total energy
-46.0168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

Pm4Bi6Rh7 BiRh Pm2Se3 Bi2Rh

Computed at

2022-07-10 17:59:16.339986

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: agm005203607).

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 agm005203607
data_agm005203607
_cell_length_a     4.89224
_cell_length_b     4.89224
_cell_length_c     8.30058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.66625
_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 0.50000 0.00000 0.69117 1.00000
  Pm2 Pm 0.00000 0.50000 0.30883 1.00000
  Bi1 Bi 0.00000 0.50000 0.84945 1.00000
  Bi2 Bi 0.50000 0.00000 0.15055 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.50000 1.00000
  Se2 Se 0.50000 0.50000 0.50000 1.00000
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