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CsBaPmBr6

Alexandria ALEX

Alex-ID: agm065759134 · Space group: P312 (#149)

Basic Information

Formula
CsBaPmBr6
Alex-ID
agm065759134
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
439.49
ų
Cell a
8.1233
Å
Cell b
8.1233
Å
Cell c
7.6904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaPmBr6
Cs
1.00 · 11.1%
Ba
1.00 · 11.1%
Pm
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.9831
eV/atom
Corrected total energy
-35.4151
eV
Raw total energy
-35.4151
eV

Electronic Structure

Indirect band gap
4.5036
eV
Direct band gap
4.5090
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3Pm2Br9 PmBr3 BaBr2

Computed at

2025-01-04 00:20:10

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: agm065759134).

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 agm065759134
data_agm065759134
_cell_length_a     8.12334
_cell_length_b     8.12334
_cell_length_c     7.69044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       439.49251
_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 0.66667 0.33333 0.00000 1.00000
  Ba1 Ba 0.33333 0.66667 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.69877 0.72090 0.28199 1.00000
  Br2 Br 0.02214 0.72090 0.71801 1.00000
  Br3 Br 0.27910 0.30123 0.71801 1.00000
  Br4 Br 0.69877 0.97786 0.71801 1.00000
  Br5 Br 0.02214 0.30123 0.28199 1.00000
  Br6 Br 0.27910 0.97786 0.28199 1.00000
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