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BaSrPBr

Alexandria ALEX

Alex-ID: agm005197316 · Space group: R3m (#160)

Basic Information

Formula
BaSrPBr
Alex-ID
agm005197316
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
141.36
ų
Cell a
4.5843
Å
Cell b
4.5843
Å
Cell c
8.2053
Å
α angle
73.78
°
β angle
73.78
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrPBr
Ba
1.00 · 25.0%
Sr
1.00 · 25.0%
P
1.00 · 25.0%
Br
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-1.5601
eV/atom
Corrected total energy
-16.9352
eV
Raw total energy
-16.9352
eV

Electronic Structure

Indirect band gap
1.4650
eV
Direct band gap
1.4883
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_112_spg8

Decomposition

Sr2PBr Ba2PBr

Computed at

2022-07-10 16:22:09.544056

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: agm005197316).

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 agm005197316
data_agm005197316
_cell_length_a     4.58430
_cell_length_b     4.58430
_cell_length_c     8.20533
_cell_angle_alpha  73.77863
_cell_angle_beta   73.77863
_cell_angle_gamma  60.00000
_cell_volume       141.35640
_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 0.51383 0.51383 0.45850 1.00000
  Sr1 Sr 0.98670 0.98670 0.03989 1.00000
  P1 P 0.25450 0.25450 0.23651 1.00000
  Br1 Br 0.74497 0.74497 0.76510 1.00000
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