Navigation

HEAS Data Platform · Materials Science Database

Li2VCdF8

Alexandria ALEX

Alex-ID: agm004909545 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li2VCdF8
Alex-ID
agm004909545
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
151.02
ų
Cell a
4.7275
Å
Cell b
4.7234
Å
Cell c
6.7731
Å
α angle
89.96
°
β angle
89.96
°
γ angle
86.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VCdF8
Li
2.00 · 16.7%
V
1.00 · 8.3%
Cd
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-2.9606
eV/atom
Corrected total energy
-60.7617
eV
Raw total energy
-59.0797
eV

Electronic Structure

Indirect band gap
2.1230
eV
Direct band gap
2.1723
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Li2VF6 CdF2

Computed at

2023-01-01 22:26:29.350841

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: agm004909545).

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 agm004909545
data_agm004909545
_cell_length_a     4.72755
_cell_length_b     4.72336
_cell_length_c     6.77312
_cell_angle_alpha  89.95571
_cell_angle_beta   89.95602
_cell_angle_gamma  86.92282
_cell_volume       151.02483
_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
  Li1 Li 0.49963 0.49962 0.71780 1.00000
  Li2 Li 0.50037 0.50038 0.28220 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  F1 F 0.20113 0.79739 0.20813 1.00000
  F2 F 0.73433 0.73593 0.00035 1.00000
  F3 F 0.79892 0.20266 0.20813 1.00000
  F4 F 0.79887 0.20261 0.79187 1.00000
  F5 F 0.26567 0.26407 0.99965 1.00000
  F6 F 0.20108 0.79734 0.79187 1.00000
  F7 F 0.68782 0.68879 0.50008 1.00000
  F8 F 0.31218 0.31121 0.49992 1.00000
Get direct link