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BaPaBr6

Alexandria ALEX

Alex-ID: agm069105073 · Space group: P-31c (#163)

Basic Information

Formula
BaPaBr6
Alex-ID
agm069105073
Elements
3
Sites
16
Space group
P-31c (#163)
Crystal system
trigonal
Volume
668.45
ų
Cell a
7.4427
Å
Cell b
7.4427
Å
Cell c
13.9339
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPaBr6
Ba
2.00 · 12.5%
Pa
2.00 · 12.5%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-1.7204
eV/atom
Corrected total energy
-70.4431
eV
Raw total energy
-70.4431
eV

Electronic Structure

Indirect band gap
0.4572
eV
Direct band gap
0.4572
eV
DOS at Fermi level
1.3187
Total magnetisation
2.0123
μB

Additional Information

Prototype ID

ABC6_38_spg194

Decomposition

PaBr4 BaBr2

Computed at

2024-12-20 07:03:56

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: agm069105073).

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 agm069105073
data_agm069105073
_cell_length_a     7.44273
_cell_length_b     7.44273
_cell_length_c     13.93386
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       668.44627
_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
  Ba1 Ba 0.33333 0.66667 0.25000 1.00000
  Ba2 Ba 0.66667 0.33333 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.32054 0.29816 0.38388 1.00000
  Br2 Br 0.67946 0.70184 0.61612 1.00000
  Br3 Br 0.97762 0.67946 0.38388 1.00000
  Br4 Br 0.32054 0.02238 0.11612 1.00000
  Br5 Br 0.02238 0.32054 0.61612 1.00000
  Br6 Br 0.67946 0.97762 0.88388 1.00000
  Br7 Br 0.70184 0.02238 0.38388 1.00000
  Br8 Br 0.97762 0.29816 0.11612 1.00000
  Br9 Br 0.29816 0.97762 0.61612 1.00000
  Br10 Br 0.02238 0.70184 0.88388 1.00000
  Br11 Br 0.70184 0.67946 0.11612 1.00000
  Br12 Br 0.29816 0.32054 0.88388 1.00000
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