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BaF5

Alexandria ALEX

Alex-ID: agm091897451 · Space group: P4/mmm (#123)

Basic Information

Formula
BaF5
Alex-ID
agm091897451
Elements
2
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
143.60
ų
Cell a
5.3000
Å
Cell b
5.3000
Å
Cell c
5.1121
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaF5
Ba
1.00 · 16.7%
F
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1863
eV/atom
Formation energy
-2.1291
eV/atom
Corrected total energy
-21.8000
eV
Raw total energy
-21.8000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.8599
Total magnetisation
0.9950
μB

Additional Information

Prototype ID

AB5_438_spg38

Decomposition

BaF6 BaF2

Computed at

2025-04-15 00:33:45

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: agm091897451).

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 agm091897451
data_agm091897451
_cell_length_a     5.29997
_cell_length_b     5.29997
_cell_length_c     5.11211
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00798
_cell_volume       143.59764
_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 0.49775 0.50225 0.50000 1.00000
  F1 F 0.49840 0.00214 0.32627 1.00000
  F2 F 0.49840 0.00214 0.67373 1.00000
  F3 F 0.99786 0.50160 0.32627 1.00000
  F4 F 0.99786 0.50160 0.67373 1.00000
  F5 F 0.49634 0.50366 0.00000 1.00000
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