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Pm4RhBr5

Alexandria ALEX

Alex-ID: agm014478437 · Space group: Cmmm (#65)

Basic Information

Formula
Pm4RhBr5
Alex-ID
agm014478437
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
343.62
ų
Cell a
4.0595
Å
Cell b
8.7544
Å
Cell c
9.8814
Å
α angle
90.00
°
β angle
101.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4RhBr5
Pm
4.00 · 40.0%
Rh
1.00 · 10.0%
Br
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0400
eV/atom
Formation energy
-1.4254
eV/atom
Corrected total energy
-48.9725
eV
Raw total energy
-48.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
4.3281
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Pm3RhBr3 PmBr2

Computed at

2024-12-20 21:50:47

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: agm014478437).

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 agm014478437
data_agm014478437
_cell_length_a     4.05945
_cell_length_b     8.75441
_cell_length_c     9.88142
_cell_angle_alpha  90.00000
_cell_angle_beta   101.90346
_cell_angle_gamma  90.00000
_cell_volume       343.61606
_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 0.85362 0.00000 0.20746 1.00000
  Pm2 Pm 0.50000 0.21772 0.50000 1.00000
  Pm3 Pm 0.14638 0.00000 0.79254 1.00000
  Pm4 Pm 0.50000 0.78228 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.33958 0.24783 0.17998 1.00000
  Br2 Br 0.33958 0.75217 0.17998 1.00000
  Br3 Br 0.66042 0.24783 0.82002 1.00000
  Br4 Br 0.00000 0.50000 0.50000 1.00000
  Br5 Br 0.66042 0.75217 0.82002 1.00000
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