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Ba5P2BrN

Alexandria ALEX

Alex-ID: agm005178080 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba5P2BrN
Alex-ID
agm005178080
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
331.94
ų
Cell a
5.2323
Å
Cell b
7.9687
Å
Cell c
9.2791
Å
α angle
115.43
°
β angle
106.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5P2BrN
Ba
5.00 · 55.6%
P
2.00 · 22.2%
Br
1.00 · 11.1%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-1.0089
eV/atom
Corrected total energy
-39.1389
eV
Raw total energy
-39.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
1.1408
Total magnetisation
0.1398
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ba2PN3 Ba8P5Br Ba2N Ba2PBr

Computed at

2023-01-17 03:41:18.754542

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: agm005178080).

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 agm005178080
data_agm005178080
_cell_length_a     5.23233
_cell_length_b     7.96871
_cell_length_c     9.27906
_cell_angle_alpha  115.42901
_cell_angle_beta   106.37620
_cell_angle_gamma  90.00000
_cell_volume       331.94374
_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 0.64236 0.91234 0.28472 1.00000
  Ba2 Ba 0.35764 0.08766 0.71528 1.00000
  Ba3 Ba 0.35764 0.62762 0.71528 1.00000
  Ba4 Ba 0.64236 0.37238 0.28472 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  P1 P 0.20346 0.20346 0.40692 1.00000
  P2 P 0.79654 0.79654 0.59308 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.00000 0.00000 1.00000
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