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Ce2PmBr6

Alexandria ALEX

Alex-ID: agm005689327 · Space group: C2/m (#12)

Basic Information

Formula
Ce2PmBr6
Alex-ID
agm005689327
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.20
ų
Cell a
3.9920
Å
Cell b
7.8526
Å
Cell c
12.0811
Å
α angle
118.92
°
β angle
90.00
°
γ angle
104.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PmBr6
Ce
2.00 · 22.2%
Pm
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.6249
eV/atom
Corrected total energy
-41.2795
eV
Raw total energy
-41.2795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.5129
Total magnetisation
3.8660
μB

Additional Information

Prototype ID

AB2C6_1739_spg12

Decomposition

CePmBr5 Ce2Br5 Ce

Computed at

2023-07-06 12:28:21.059297

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: agm005689327).

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 agm005689327
data_agm005689327
_cell_length_a     3.99200
_cell_length_b     7.85262
_cell_length_c     12.08110
_cell_angle_alpha  118.92068
_cell_angle_beta   90.00000
_cell_angle_gamma  104.72515
_cell_volume       317.19977
_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
  Ce1 Ce 0.67424 0.34849 0.84585 1.00000
  Ce2 Ce 0.32576 0.65151 0.15415 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00064 0.00127 0.74428 1.00000
  Br2 Br 0.65827 0.31654 0.08335 1.00000
  Br3 Br 0.34173 0.68346 0.91665 1.00000
  Br4 Br 0.66548 0.33096 0.58819 1.00000
  Br5 Br 0.33452 0.66904 0.41181 1.00000
  Br6 Br 0.99936 0.99873 0.25572 1.00000
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