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BaF5

Alexandria ALEX

Alex-ID: agm010170533 · Space group: P-1 (#2)

Basic Information

Formula
BaF5
Alex-ID
agm010170533
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
223.47
ų
Cell a
4.5431
Å
Cell b
6.7471
Å
Cell c
8.1985
Å
α angle
74.71
°
β angle
69.52
°
γ angle
93.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaF5
Ba
2.00 · 16.7%
F
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-2.2807
eV/atom
Corrected total energy
-45.4194
eV
Raw total energy
-45.4194
eV

Electronic Structure

Indirect band gap
0.9927
eV
Direct band gap
0.9986
eV
DOS at Fermi level
-0.0600
Total magnetisation
2.1700
μB

Additional Information

Prototype ID

AB5_1134_spg2

Decomposition

BaF6 BaF2

Computed at

2024-12-21 12:30:29

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: agm010170533).

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 agm010170533
data_agm010170533
_cell_length_a     4.54314
_cell_length_b     6.74708
_cell_length_c     8.19845
_cell_angle_alpha  74.70922
_cell_angle_beta   69.51872
_cell_angle_gamma  93.92304
_cell_volume       223.46737
_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 0.75206 0.37264 0.84055 1.00000
  Ba2 Ba 0.08135 0.71060 0.15945 1.00000
  F1 F 0.43508 0.87033 0.73819 1.00000
  F2 F 0.12699 0.60091 0.49521 1.00000
  F3 F 0.74613 0.95687 0.98355 1.00000
  F4 F 0.25018 0.55974 0.87539 1.00000
  F5 F 0.08701 0.12630 0.01660 1.00000
  F6 F 0.58322 0.52357 0.12447 1.00000
  F7 F 0.56280 0.10461 0.63920 1.00000
  F8 F 0.39802 0.21303 0.26177 1.00000
  F9 F 0.70679 0.48258 0.50483 1.00000
  F10 F 0.27036 0.97882 0.36078 1.00000
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