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Pm6Co2HBr3

Alexandria ALEX

Alex-ID: agm007752565 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Co2HBr3
Alex-ID
agm007752565
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.84
ų
Cell a
9.7709
Å
Cell b
9.7709
Å
Cell c
8.8987
Å
α angle
67.09
°
β angle
67.09
°
γ angle
23.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Co2HBr3
Pm
6.00 · 50.0%
Co
2.00 · 16.7%
H
1.00 · 8.3%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0869
eV/atom
Formation energy
-0.7423
eV/atom
Corrected total energy
-59.9174
eV
Raw total energy
-59.9174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
6.8924
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Pm3CoBr3 PmHBr Pm2Co2Br Pm

Computed at

2024-03-16 08:20:43.009579

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: agm007752565).

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 agm007752565
data_agm007752565
_cell_length_a     9.77092
_cell_length_b     9.77092
_cell_length_c     8.89866
_cell_angle_alpha  67.09362
_cell_angle_beta   67.09362
_cell_angle_gamma  23.01569
_cell_volume       304.83674
_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 0.35230 0.35230 0.10240 1.00000
  Pm2 Pm 0.67991 0.67991 0.45614 1.00000
  Pm3 Pm 0.64770 0.64770 0.89760 1.00000
  Pm4 Pm 0.00867 0.00867 0.78542 1.00000
  Pm5 Pm 0.99133 0.99133 0.21458 1.00000
  Pm6 Pm 0.32009 0.32009 0.54386 1.00000
  Co1 Co 0.84243 0.84243 0.31408 1.00000
  Co2 Co 0.15757 0.15757 0.68592 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  Br2 Br 0.82859 0.82859 0.82874 1.00000
  Br3 Br 0.17141 0.17141 0.17126 1.00000
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