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Ba2VOF5

Alexandria ALEX

Alex-ID: agm005167591 · Space group: Fmm2 (#42)

Alexandria Database API

Basic Information

Formula
Ba2VOF5
Alex-ID
agm005167591
Elements
4
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
145.67
ų
Cell a
6.0166
Å
Cell b
5.9358
Å
Cell c
5.9358
Å
α angle
85.50
°
β angle
122.14
°
γ angle
122.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2VOF5
Ba
2.00 · 22.2%
V
1.00 · 11.1%
O
1.00 · 11.1%
F
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-3.5650
eV/atom
Corrected total energy
-57.1100
eV
Raw total energy
-54.7258
eV

Electronic Structure

Indirect band gap
1.7658
eV
Direct band gap
1.9538
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Ba2VF7 V2O3 BaF2

Computed at

2023-01-17 17:42:05.067286

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: agm005167591).

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 agm005167591
data_agm005167591
_cell_length_a     6.01659
_cell_length_b     5.93583
_cell_length_c     5.93583
_cell_angle_alpha  85.50310
_cell_angle_beta   122.14161
_cell_angle_gamma  122.14161
_cell_volume       145.66590
_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 0.50002 0.24156 0.74157 1.00000
  Ba2 Ba 0.50002 0.74157 0.24156 1.00000
  V1 V 0.00000 0.98571 0.98571 1.00000
  O1 O 0.00003 0.77563 0.77563 1.00000
  F1 F 0.48823 0.24276 0.24276 1.00000
  F2 F 0.51176 0.75447 0.75447 1.00000
  F3 F 0.99997 0.77232 0.25749 1.00000
  F4 F 0.99997 0.25749 0.77232 1.00000
  F5 F 1.00000 0.22854 0.22854 1.00000
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