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BaPBr2

Alexandria ALEX

Alex-ID: agm002875862 · Space group: I-42d (#122)

Basic Information

Formula
BaPBr2
Alex-ID
agm002875862
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
271.52
ų
Cell a
5.2481
Å
Cell b
5.2481
Å
Cell c
10.5336
Å
α angle
75.58
°
β angle
75.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPBr2
P
2.00 · 25.0%
Ba
2.00 · 25.0%
Br
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9924
eV/atom
Formation energy
-0.6703
eV/atom
Corrected total energy
-26.7193
eV
Raw total energy
-26.7193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

P BaBr2

Computed at

2016-03-09 22:10:36

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: agm002875862).

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 agm002875862
data_agm002875862
_cell_length_a     5.24807
_cell_length_b     5.24807
_cell_length_c     10.53365
_cell_angle_alpha  75.57515
_cell_angle_beta   75.57515
_cell_angle_gamma  90.00000
_cell_volume       271.52065
_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
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.57584 0.12500 0.25000 1.00000
  Br2 Br 0.17416 0.62500 0.25000 1.00000
  Br3 Br 0.37500 0.42416 0.75000 1.00000
  Br4 Br 0.87500 0.82584 0.75000 1.00000
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