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Cs3PmBr6

Alexandria ALEX

Alex-ID: agm017492370 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cs3PmBr6
Alex-ID
agm017492370
Elements
3
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
1,022.87
ų
Cell a
8.2622
Å
Cell b
9.9445
Å
Cell c
12.4493
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PmBr6
Cs
6.00 · 30.0%
Pm
2.00 · 10.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.8568
eV/atom
Corrected total energy
-71.8494
eV
Raw total energy
-71.8494
eV

Electronic Structure

Indirect band gap
4.2205
eV
Direct band gap
4.2205
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_77_spg128

Decomposition

Cs3PmBr6

Computed at

2025-02-04 08:53:18

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: agm017492370).

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 agm017492370
data_agm017492370
_cell_length_a     8.26219
_cell_length_b     9.94448
_cell_length_c     12.44925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1022.87055
_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 0.50000 0.16461 0.20387 1.00000
  Cs2 Cs 0.00000 0.83539 0.70387 1.00000
  Cs3 Cs 0.50000 0.16461 0.79613 1.00000
  Cs4 Cs 0.00000 0.83539 0.29613 1.00000
  Cs5 Cs 0.00000 0.31923 0.50000 1.00000
  Cs6 Cs 0.50000 0.68077 0.00000 1.00000
  Pm1 Pm 0.50000 0.80866 0.50000 1.00000
  Pm2 Pm 0.00000 0.19134 0.00000 1.00000
  Br1 Br 0.50000 0.80806 0.26841 1.00000
  Br2 Br 0.50000 0.80806 0.73159 1.00000
  Br3 Br 0.00000 0.19194 0.23159 1.00000
  Br4 Br 0.00000 0.19194 0.76841 1.00000
  Br5 Br 0.26317 0.02509 0.50000 1.00000
  Br6 Br 0.73683 0.02509 0.50000 1.00000
  Br7 Br 0.23870 0.62047 0.50000 1.00000
  Br8 Br 0.76130 0.62047 0.50000 1.00000
  Br9 Br 0.73870 0.37953 0.00000 1.00000
  Br10 Br 0.26130 0.37953 0.00000 1.00000
  Br11 Br 0.23683 0.97491 0.00000 1.00000
  Br12 Br 0.76317 0.97491 0.00000 1.00000
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