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Pm3(PBr)2

Alexandria ALEX

Alex-ID: agm003304532 · Space group: C2/m (#12)

Basic Information

Formula
Pm3(PBr)2
Alex-ID
agm003304532
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.47
ų
Cell a
4.0934
Å
Cell b
7.1597
Å
Cell c
7.5824
Å
α angle
99.86
°
β angle
90.01
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(PBr)2
Pm
3.00 · 42.9%
P
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1567
eV/atom
Formation energy
-1.5602
eV/atom
Corrected total energy
-39.3385
eV
Raw total energy
-39.3385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_209_spg12

Decomposition

Pm2PBr2 PmP

Computed at

2022-02-03 20:39:15.547028

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: agm003304532).

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 agm003304532
data_agm003304532
_cell_length_a     4.09339
_cell_length_b     7.15965
_cell_length_c     7.58240
_cell_angle_alpha  99.86300
_cell_angle_beta   90.01469
_cell_angle_gamma  106.65148
_cell_volume       209.46706
_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 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.76228 0.52501 0.22099 1.00000
  Pm3 Pm 0.23772 0.47499 0.77901 1.00000
  P1 P 0.62495 0.24983 0.89432 1.00000
  P2 P 0.37505 0.75017 0.10568 1.00000
  Br1 Br 0.87102 0.74077 0.62374 1.00000
  Br2 Br 0.12898 0.25923 0.37626 1.00000
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