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HEAS Data Platform · Materials Science Database

LaV2F8

Alexandria ALEX

Alex-ID: agm005998153 · Space group: C2/m (#12)

Basic Information

Formula
LaV2F8
Alex-ID
agm005998153
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.17
ų
Cell a
4.2839
Å
Cell b
7.6161
Å
Cell c
6.4155
Å
α angle
126.43
°
β angle
87.51
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaV2F8
F
8.00 · 72.7%
V
2.00 · 18.2%
La
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1098
eV/atom
Formation energy
-3.5155
eV/atom
Corrected total energy
-73.1994
eV
Raw total energy
-69.8354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
6.6247
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_1485_spg12

Decomposition

VF2 VF3 LaF3

Computed at

2023-10-17 19:39:48.602646

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: agm005998153).

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 agm005998153
data_agm005998153
_cell_length_a     4.28390
_cell_length_b     7.61607
_cell_length_c     6.41554
_cell_angle_alpha  126.43092
_cell_angle_beta   87.51119
_cell_angle_gamma  90.01620
_cell_volume       168.16716
_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
  F1 F 0.24092 0.58660 0.17303 1.00000
  F2 F 0.75908 0.41340 0.82693 1.00000
  F3 F 0.74513 0.86465 0.20622 1.00000
  F4 F 0.27114 0.19052 0.38059 1.00000
  F5 F 0.25504 0.65854 0.79412 1.00000
  F6 F 0.25487 0.13536 0.79377 1.00000
  F7 F 0.72886 0.80948 0.61939 1.00000
  F8 F 0.74496 0.34146 0.20588 1.00000
  V1 V 0.26410 0.38226 0.76451 1.00000
  V2 V 0.73590 0.61774 0.23547 1.00000
  La1 La 0.00000 0.00000 0.99999 1.00000
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