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Pm3Rh2Br

Alexandria ALEX

Alex-ID: agm005802494 · Space group: Cmcm (#63)

Basic Information

Formula
Pm3Rh2Br
Alex-ID
agm005802494
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
324.82
ų
Cell a
4.1740
Å
Cell b
8.3151
Å
Cell c
9.6682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Rh2Br
Pm
6.00 · 50.0%
Rh
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2699
eV/atom
Formation energy
-0.6911
eV/atom
Corrected total energy
-69.5480
eV
Raw total energy
-69.5480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
9.2359
Total magnetisation
0.0081
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

Pm2RhBr PmRh

Computed at

2023-08-26 19:18:46.517009

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: agm005802494).

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 agm005802494
data_agm005802494
_cell_length_a     4.17405
_cell_length_b     8.31514
_cell_length_c     9.66820
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  104.53615
_cell_volume       324.82063
_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 0.61193 0.22386 0.05562 1.00000
  Pm2 Pm 0.12056 0.24111 0.75000 1.00000
  Pm3 Pm 0.61193 0.22386 0.44438 1.00000
  Pm4 Pm 0.87944 0.75889 0.25000 1.00000
  Pm5 Pm 0.38807 0.77614 0.94438 1.00000
  Pm6 Pm 0.38807 0.77614 0.55562 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.48593 0.97185 0.25000 1.00000
  Rh4 Rh 0.51407 0.02815 0.75000 1.00000
  Br1 Br 0.22414 0.44827 0.25000 1.00000
  Br2 Br 0.77586 0.55173 0.75000 1.00000
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