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Pm(BrCl4)2

Alexandria ALEX

Alex-ID: agm003523217 · Space group: C2/m (#12)

Basic Information

Formula
Pm(BrCl4)2
Alex-ID
agm003523217
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.25
ų
Cell a
6.5845
Å
Cell b
8.1272
Å
Cell c
8.1272
Å
α angle
64.16
°
β angle
93.74
°
γ angle
93.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(BrCl4)2
Pm
1.00 · 9.1%
Br
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2328
eV/atom
Formation energy
-1.0224
eV/atom
Corrected total energy
-29.3737
eV
Raw total energy
-29.3737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0224
eV
DOS at Fermi level
6.3217
Total magnetisation
3.1328
μB

Additional Information

Prototype ID

AB2C8_219_spg12

Decomposition

BrCl3 BrCl PmCl3

Computed at

2022-03-13 23:36:34.240638

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: agm003523217).

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 agm003523217
data_agm003523217
_cell_length_a     6.58446
_cell_length_b     8.12719
_cell_length_c     8.12719
_cell_angle_alpha  64.15565
_cell_angle_beta   93.74485
_cell_angle_gamma  93.74485
_cell_volume       390.24780
_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
  Br1 Br 0.44755 0.24555 0.24555 1.00000
  Br2 Br 0.55245 0.75445 0.75445 1.00000
  Cl1 Cl 0.76561 0.13654 0.68749 1.00000
  Cl2 Cl 0.23439 0.31251 0.86346 1.00000
  Cl3 Cl 0.77234 0.16159 0.16159 1.00000
  Cl4 Cl 0.22766 0.83841 0.83841 1.00000
  Cl5 Cl 0.76561 0.68749 0.13654 1.00000
  Cl6 Cl 0.23439 0.86346 0.31251 1.00000
  Cl7 Cl 0.19754 0.34294 0.34294 1.00000
  Cl8 Cl 0.80246 0.65706 0.65706 1.00000
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