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Pm2HBr3

Alexandria ALEX

Alex-ID: agm003428367 · Space group: C2/m (#12)

Basic Information

Formula
Pm2HBr3
Alex-ID
agm003428367
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.15
ų
Cell a
3.9509
Å
Cell b
9.0793
Å
Cell c
10.5258
Å
α angle
70.74
°
β angle
79.18
°
γ angle
77.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2HBr3
Pm
4.00 · 33.3%
H
2.00 · 16.7%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.4287
eV/atom
Corrected total energy
-52.6639
eV
Raw total energy
-52.6639
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.0328
Total magnetisation
1.7985
μB

Additional Information

Prototype ID

AB2C3_910_spg12

Decomposition

PmHBr PmBr2

Computed at

2022-02-13 08:19:33.913674

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: agm003428367).

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 agm003428367
data_agm003428367
_cell_length_a     3.95091
_cell_length_b     9.07926
_cell_length_c     10.52577
_cell_angle_alpha  70.74381
_cell_angle_beta   79.18269
_cell_angle_gamma  77.43313
_cell_volume       345.14561
_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 0.86088 0.47947 0.79877 1.00000
  Pm2 Pm 0.13912 0.52053 0.20123 1.00000
  Pm3 Pm 0.57740 0.30382 0.54138 1.00000
  Pm4 Pm 0.42260 0.69618 0.45862 1.00000
  H1 H 0.42190 0.49022 0.66598 1.00000
  H2 H 0.57810 0.50978 0.33402 1.00000
  Br1 Br 0.03982 0.16172 0.75863 1.00000
  Br2 Br 0.96018 0.83828 0.24137 1.00000
  Br3 Br 0.66331 0.68630 0.98708 1.00000
  Br4 Br 0.33669 0.31370 0.01292 1.00000
  Br5 Br 0.78317 0.81447 0.61918 1.00000
  Br6 Br 0.21683 0.18553 0.38082 1.00000
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