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BaReF2

Alexandria ALEX

Alex-ID: agm005498591 · Space group: I-42d (#122)

Basic Information

Formula
BaReF2
Alex-ID
agm005498591
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
169.97
ų
Cell a
8.2941
Å
Cell b
8.2941
Å
Cell c
8.2941
Å
α angle
146.85
°
β angle
146.85
°
γ angle
47.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaReF2
Ba
2.00 · 25.0%
Re
2.00 · 25.0%
F
4.00 · 50.0%

Energy & Stability

Energy above hull
2.1481
eV/atom
Formation energy
-0.9866
eV/atom
Corrected total energy
-42.3166
eV
Raw total energy
-42.3166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.2728
Total magnetisation
-6.6289
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Re BaF2

Computed at

2023-03-18 23:47:41.609448

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: agm005498591).

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 agm005498591
data_agm005498591
_cell_length_a     8.29406
_cell_length_b     8.29406
_cell_length_c     8.29406
_cell_angle_alpha  146.84642
_cell_angle_beta   146.84642
_cell_angle_gamma  47.59124
_cell_volume       169.97380
_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 0.25000 0.75000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.00000 0.00000 0.00000 1.00000
  F1 F 0.72817 0.12500 0.10317 1.00000
  F2 F 0.02183 0.62500 0.89683 1.00000
  F3 F 0.87500 0.97817 0.60317 1.00000
  F4 F 0.37500 0.27183 0.39683 1.00000
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