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Pm6C3Br2Cl

Alexandria ALEX

Alex-ID: agm042168342 · Space group: C2/m (#12)

Basic Information

Formula
Pm6C3Br2Cl
Alex-ID
agm042168342
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.32
ų
Cell a
9.2891
Å
Cell b
9.2891
Å
Cell c
8.4873
Å
α angle
68.24
°
β angle
111.76
°
γ angle
156.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6C3Br2Cl
Pm
6.00 · 50.0%
C
3.00 · 25.0%
Br
2.00 · 16.7%
Cl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.9999
eV/atom
Corrected total energy
-72.7733
eV
Raw total energy
-72.7733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm2CBr Pm2CCl

Computed at

2024-12-30 23:44:12

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: agm042168342).

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 agm042168342
data_agm042168342
_cell_length_a     9.28912
_cell_length_b     9.28912
_cell_length_c     8.48734
_cell_angle_alpha  68.24252
_cell_angle_beta   111.75748
_cell_angle_gamma  156.49720
_cell_volume       270.31595
_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 0.31957 0.68043 0.95390 1.00000
  Pm2 Pm 0.65194 0.34806 0.62012 1.00000
  Pm3 Pm 0.68043 0.31957 0.04610 1.00000
  Pm4 Pm 0.98529 0.01471 0.28403 1.00000
  Pm5 Pm 0.01471 0.98529 0.71597 1.00000
  Pm6 Pm 0.34806 0.65194 0.37988 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.83334 0.16666 0.16619 1.00000
  C3 C 0.16666 0.83334 0.83381 1.00000
  Br1 Br 0.83425 0.16575 0.66841 1.00000
  Br2 Br 0.16575 0.83425 0.33159 1.00000
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
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