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Ba4Sb2Br3

Alexandria ALEX

Alex-ID: agm005692555 · Space group: P-3m1 (#164)

Basic Information

Formula
Ba4Sb2Br3
Alex-ID
agm005692555
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
411.44
ų
Cell a
4.9410
Å
Cell b
4.9410
Å
Cell c
19.4635
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sb2Br3
Ba
4.00 · 44.4%
Sb
2.00 · 22.2%
Br
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1095
eV/atom
Formation energy
-1.5254
eV/atom
Corrected total energy
-34.6834
eV
Raw total energy
-34.6834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
7.0061
Total magnetisation
0.7774
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ba2SbBr BaSb BaBr2

Computed at

2023-06-26 18:28:36.962265

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: agm005692555).

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 agm005692555
data_agm005692555
_cell_length_a     4.94096
_cell_length_b     4.94096
_cell_length_c     19.46349
_cell_angle_alpha  90.03596
_cell_angle_beta   89.96404
_cell_angle_gamma  120.01574
_cell_volume       411.43863
_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 0.33360 0.66640 0.88696 1.00000
  Ba2 Ba 0.99953 0.00047 0.32530 1.00000
  Ba3 Ba 0.00047 0.99953 0.67470 1.00000
  Ba4 Ba 0.66640 0.33360 0.11304 1.00000
  Sb1 Sb 0.66701 0.33299 0.78963 1.00000
  Sb2 Sb 0.33299 0.66701 0.21037 1.00000
  Br1 Br 0.66611 0.33389 0.40449 1.00000
  Br2 Br 0.00000 0.00000 0.00000 1.00000
  Br3 Br 0.33389 0.66611 0.59551 1.00000
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