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BaF

Alexandria ALEX

Alex-ID: agm004445246 · Space group: P4_2/mnm (#136)

Basic Information

Formula
BaF
Alex-ID
agm004445246
Elements
2
Sites
8
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
258.30
ų
Cell a
7.6768
Å
Cell b
7.6768
Å
Cell c
4.3828
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaF
Ba
4.00 · 50.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-2.9257
eV/atom
Corrected total energy
-36.7788
eV
Raw total energy
-36.7788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
4.3449
Total magnetisation
2.3841
μB

Additional Information

Prototype ID

AB_2383_spg136

Decomposition

BaF2 Ba

Computed at

2022-05-30 04:15:38.347512

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: agm004445246).

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 agm004445246
data_agm004445246
_cell_length_a     7.67681
_cell_length_b     7.67681
_cell_length_c     4.38284
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.29522
_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 0.30028 0.30028 0.00000 1.00000
  Ba2 Ba 0.80028 0.19972 0.50000 1.00000
  Ba3 Ba 0.19972 0.80028 0.50000 1.00000
  Ba4 Ba 0.69972 0.69972 0.00000 1.00000
  F1 F 0.35734 0.64266 0.00000 1.00000
  F2 F 0.85734 0.85734 0.50000 1.00000
  F3 F 0.14266 0.14266 0.50000 1.00000
  F4 F 0.64266 0.35734 0.00000 1.00000
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