Navigation

HEAS Data Platform · Materials Science Database

Li2MgVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010299393 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2MgVP2(O4F)2
Alex-ID
agm010299393
Elements
6
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
181.38
ų
Cell a
5.1056
Å
Cell b
5.5095
Å
Cell c
7.3846
Å
α angle
108.92
°
β angle
105.71
°
γ angle
99.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MgVP2(O4F)2
Li
2.00 · 12.5%
Mg
1.00 · 6.3%
V
1.00 · 6.3%
P
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.8970
eV/atom
Corrected total energy
-114.2195
eV
Raw total energy
-106.9192
eV

Electronic Structure

Indirect band gap
1.7434
eV
Direct band gap
1.7815
eV
DOS at Fermi level
0.0000
Total magnetisation
0.9679
μB

Additional Information

Prototype ID

ABC2D2E2F8_1_spg2

Decomposition

LiV2(PO4)3 Li4P2O7 LiVPO5 MgF2

Computed at

2025-03-01 07:41:41

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: agm010299393).

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 agm010299393
data_agm010299393
_cell_length_a     5.10562
_cell_length_b     5.50948
_cell_length_c     7.38464
_cell_angle_alpha  108.91623
_cell_angle_beta   105.71494
_cell_angle_gamma  99.82703
_cell_volume       181.38084
_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 0.47842 0.84422 0.19626 1.00000
  Li2 Li 0.52158 0.15578 0.80374 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  P1 P 0.92314 0.58874 0.24080 1.00000
  P2 P 0.07686 0.41126 0.75920 1.00000
  O1 O 0.78821 0.61325 0.41429 1.00000
  O2 O 0.21179 0.38675 0.58571 1.00000
  O3 O 0.81403 0.29891 0.08604 1.00000
  O4 O 0.18597 0.70109 0.91396 1.00000
  O5 O 0.83053 0.78898 0.15306 1.00000
  O6 O 0.16947 0.21102 0.84694 1.00000
  O7 O 0.74626 0.32641 0.65346 1.00000
  O8 O 0.25374 0.67359 0.34654 1.00000
  F1 F 0.64109 0.83133 0.74435 1.00000
  F2 F 0.35891 0.16867 0.25565 1.00000
Get direct link