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Cs3PaBr6

Alexandria ALEX

Alex-ID: agm003580933 · Space group: Fmmm (#69)

Basic Information

Formula
Cs3PaBr6
Alex-ID
agm003580933
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
513.11
ų
Cell a
8.2897
Å
Cell b
8.2897
Å
Cell c
9.2499
Å
α angle
111.00
°
β angle
111.00
°
γ angle
101.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PaBr6
Cs
3.00 · 30.0%
Pa
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1322
eV/atom
Formation energy
-1.5506
eV/atom
Corrected total energy
-37.6112
eV
Raw total energy
-37.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
5.6008
Total magnetisation
1.7787
μB

Additional Information

Prototype ID

AB3C6_365_spg69

Decomposition

Cs2PaBr6 Pa CsBr

Computed at

2022-04-25 21:57:45.116082

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: agm003580933).

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 agm003580933
data_agm003580933
_cell_length_a     8.28973
_cell_length_b     8.28973
_cell_length_c     9.24988
_cell_angle_alpha  111.00312
_cell_angle_beta   111.00312
_cell_angle_gamma  101.54489
_cell_volume       513.10568
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.50000 0.50000 0.00000 1.00000
  Cs3 Cs 0.25000 0.75000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.66636 0.66636 0.73686 1.00000
  Br2 Br 0.92950 0.92950 0.26314 1.00000
  Br3 Br 0.07050 0.07050 0.73686 1.00000
  Br4 Br 0.33364 0.33364 0.26314 1.00000
  Br5 Br 0.77442 0.22558 0.00000 1.00000
  Br6 Br 0.22558 0.77442 0.00000 1.00000
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