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Pm2H5Br2

Alexandria ALEX

Alex-ID: agm007352126 · Space group: P-1 (#2)

Basic Information

Formula
Pm2H5Br2
Alex-ID
agm007352126
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
168.15
ų
Cell a
4.0761
Å
Cell b
4.2573
Å
Cell c
9.8405
Å
α angle
99.80
°
β angle
92.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2H5Br2
Pm
2.00 · 22.2%
H
5.00 · 55.6%
Br
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4940
eV/atom
Formation energy
-0.5244
eV/atom
Corrected total energy
-33.7654
eV
Raw total energy
-33.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1419_spg123

Decomposition

PmH2Br PmH3Br2 PmH3

Computed at

2024-07-09 18:16:14.197439

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: agm007352126).

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 agm007352126
data_agm007352126
_cell_length_a     4.07609
_cell_length_b     4.25731
_cell_length_c     9.84050
_cell_angle_alpha  99.79827
_cell_angle_beta   92.16156
_cell_angle_gamma  90.00226
_cell_volume       168.14952
_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 0.98642 0.13916 0.29371 1.00000
  Pm2 Pm 0.01358 0.86084 0.70629 1.00000
  H1 H 0.92534 0.61576 0.22937 1.00000
  H2 H 0.07466 0.38424 0.77063 1.00000
  H3 H 0.00000 0.00000 0.50000 1.00000
  H4 H 0.48483 0.94195 0.26488 1.00000
  H5 H 0.51517 0.05805 0.73512 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
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