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BaYBr4

Alexandria ALEX

Alex-ID: agm005448014 · Space group: F-43m (#216)

Basic Information

Formula
BaYBr4
Alex-ID
agm005448014
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
196.46
ų
Cell a
6.5252
Å
Cell b
6.5252
Å
Cell c
6.5252
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYBr4
Ba
1.00 · 16.7%
Y
1.00 · 16.7%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
1.4904
eV/atom
Formation energy
-0.4595
eV/atom
Corrected total energy
-17.8343
eV
Raw total energy
-17.8343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2559
Total magnetisation
1.1019
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Y2Br3 YBr3 BaBr2

Computed at

2023-03-19 05:59:12.448179

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: agm005448014).

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 agm005448014
data_agm005448014
_cell_length_a     6.52520
_cell_length_b     6.52520
_cell_length_c     6.52520
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       196.45658
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.75000 0.75000 0.75000 1.00000
  Br1 Br 0.87367 0.37544 0.37544 1.00000
  Br2 Br 0.37544 0.37544 0.87367 1.00000
  Br3 Br 0.37544 0.87367 0.37544 1.00000
  Br4 Br 0.37544 0.37544 0.37544 1.00000
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