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Pm8HRh3Br4

Alexandria ALEX

Alex-ID: agm004714918 · Space group: R-3m (#166)

Basic Information

Formula
Pm8HRh3Br4
Alex-ID
agm004714918
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
438.29
ų
Cell a
8.0756
Å
Cell b
9.0524
Å
Cell c
8.0753
Å
α angle
116.48
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8HRh3Br4
Pm
8.00 · 50.0%
H
1.00 · 6.3%
Rh
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-0.9712
eV/atom
Corrected total energy
-85.5299
eV
Raw total energy
-85.5299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
8.7872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Pm5Rh2 PmHBr Pm3RhBr3 Pm2RhBr

Computed at

2023-02-04 00:42:30.011567

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: agm004714918).

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 agm004714918
data_agm004714918
_cell_length_a     8.07562
_cell_length_b     9.05244
_cell_length_c     8.07527
_cell_angle_alpha  116.47535
_cell_angle_beta   120.00144
_cell_angle_gamma  90.00000
_cell_volume       438.29289
_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 0.22920 0.69420 0.96509 1.00000
  Pm2 Pm 0.22992 0.69477 0.45983 1.00000
  Pm3 Pm 0.26755 0.30264 0.53511 1.00000
  Pm4 Pm 0.73588 0.69420 0.96509 1.00000
  Pm5 Pm 0.26412 0.30580 0.03491 1.00000
  Pm6 Pm 0.73245 0.69736 0.46489 1.00000
  Pm7 Pm 0.77008 0.30523 0.54017 1.00000
  Pm8 Pm 0.77080 0.30580 0.03491 1.00000
  H1 H 0.00000 0.50000 0.00000 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
  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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