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BaVF5

Alexandria ALEX

Alex-ID: agm005745404 · Space group: C2/c (#15)

Basic Information

Formula
BaVF5
Alex-ID
agm005745404
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
263.66
ų
Cell a
6.0854
Å
Cell b
6.0854
Å
Cell c
8.4402
Å
α angle
95.83
°
β angle
113.15
°
γ angle
108.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaVF5
Ba
2.00 · 14.3%
V
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6512
eV/atom
Corrected total energy
-87.4050
eV
Raw total energy
-84.0410
eV

Electronic Structure

Indirect band gap
2.2971
eV
Direct band gap
2.3089
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC5_421_spg15

Decomposition

BaVF5

Computed at

2023-07-14 06:18:43.600845

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: agm005745404).

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 agm005745404
data_agm005745404
_cell_length_a     6.08540
_cell_length_b     6.08540
_cell_length_c     8.44020
_cell_angle_alpha  95.83368
_cell_angle_beta   113.14769
_cell_angle_gamma  108.28906
_cell_volume       263.66042
_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 0.70081 0.45081 0.25000 1.00000
  Ba2 Ba 0.29919 0.54919 0.75000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  F1 F 0.87476 0.19355 0.10797 1.00000
  F2 F 0.18571 0.73974 0.47261 1.00000
  F3 F 0.41442 0.23321 0.60797 1.00000
  F4 F 0.31044 0.06044 0.25000 1.00000
  F5 F 0.76713 0.71310 0.02739 1.00000
  F6 F 0.23287 0.28690 0.97261 1.00000
  F7 F 0.68956 0.93956 0.75000 1.00000
  F8 F 0.58558 0.76679 0.39203 1.00000
  F9 F 0.81429 0.26026 0.52740 1.00000
  F10 F 0.12524 0.80645 0.89203 1.00000
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