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Cs3Pm2Br8

Alexandria ALEX

Alex-ID: agm005635367 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Pm2Br8
Alex-ID
agm005635367
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
632.65
ų
Cell a
8.3967
Å
Cell b
8.3967
Å
Cell c
11.4395
Å
α angle
68.47
°
β angle
68.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Pm2Br8
Cs
3.00 · 23.1%
Pm
2.00 · 15.4%
Br
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
-1.6610
eV/atom
Corrected total energy
-47.0460
eV
Raw total energy
-47.0460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0183
eV
DOS at Fermi level
7.8259
Total magnetisation
0.8166
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Cs2PmBr5 PmBr2 Pm

Computed at

2023-06-15 13:53:21.720311

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: agm005635367).

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 agm005635367
data_agm005635367
_cell_length_a     8.39666
_cell_length_b     8.39666
_cell_length_c     11.43945
_cell_angle_alpha  68.46900
_cell_angle_beta   68.46900
_cell_angle_gamma  60.00000
_cell_volume       632.65197
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.19861 0.19861 0.40417 1.00000
  Cs3 Cs 0.80139 0.80139 0.59583 1.00000
  Pm1 Pm 0.40184 0.40184 0.79449 1.00000
  Pm2 Pm 0.59816 0.59816 0.20551 1.00000
  Br1 Br 0.31280 0.31280 0.06161 1.00000
  Br2 Br 0.68720 0.68720 0.93839 1.00000
  Br3 Br 0.25910 0.78882 0.69298 1.00000
  Br4 Br 0.78882 0.25910 0.69298 1.00000
  Br5 Br 0.25910 0.25910 0.69298 1.00000
  Br6 Br 0.21118 0.74090 0.30702 1.00000
  Br7 Br 0.74090 0.21118 0.30702 1.00000
  Br8 Br 0.74090 0.74090 0.30702 1.00000
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