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HEAS Data Platform · Materials Science Database

Li2VCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm005241932 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2VCrP2(O4F)2
Alex-ID
agm005241932
Elements
6
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.16
ų
Cell a
6.9426
Å
Cell b
7.3577
Å
Cell c
7.9925
Å
α angle
90.71
°
β angle
91.72
°
γ angle
117.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VCrP2(O4F)2
Li
4.00 · 12.5%
V
2.00 · 6.3%
Cr
2.00 · 6.3%
P
4.00 · 12.5%
O
16.00 · 50.0%
F
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-2.7929
eV/atom
Corrected total energy
-241.1648
eV
Raw total energy
-222.5381
eV

Electronic Structure

Indirect band gap
2.0833
eV
Direct band gap
2.0876
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D2E2F8_8_spg2

Decomposition

LiCrPO4F LiVPO4F

Computed at

2022-12-13 03:51:11.169419

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: agm005241932).

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 agm005241932
data_agm005241932
_cell_length_a     6.94262
_cell_length_b     7.35769
_cell_length_c     7.99252
_cell_angle_alpha  90.71295
_cell_angle_beta   91.72005
_cell_angle_gamma  117.70040
_cell_volume       361.15520
_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 0.44197 0.18961 0.82823 1.00000
  Li2 Li 0.94603 0.18503 0.32779 1.00000
  Li3 Li 0.05397 0.81497 0.67221 1.00000
  Li4 Li 0.55803 0.81039 0.17177 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  P1 P 0.48381 0.76451 0.83961 1.00000
  P2 P 0.98042 0.76181 0.33933 1.00000
  P3 P 0.01958 0.23819 0.66067 1.00000
  P4 P 0.51619 0.23549 0.16039 1.00000
  O1 O 0.98047 0.39192 0.76678 1.00000
  O2 O 0.80838 0.08289 0.56280 1.00000
  O3 O 0.69322 0.92022 0.93805 1.00000
  O4 O 0.32528 0.65620 0.98183 1.00000
  O5 O 0.52157 0.61211 0.73135 1.00000
  O6 O 0.82357 0.65869 0.48276 1.00000
  O7 O 0.10683 0.11531 0.77214 1.00000
  O8 O 0.60441 0.11096 0.26929 1.00000
  O9 O 0.39559 0.88904 0.73071 1.00000
  O10 O 0.89317 0.88469 0.22786 1.00000
  O11 O 0.17643 0.34131 0.51724 1.00000
  O12 O 0.47843 0.38789 0.26865 1.00000
  O13 O 0.67472 0.34380 0.01817 1.00000
  O14 O 0.30678 0.07978 0.06195 1.00000
  O15 O 0.19162 0.91711 0.43720 1.00000
  O16 O 0.01953 0.60808 0.23322 1.00000
  F1 F 0.96895 0.74098 0.89993 1.00000
  F2 F 0.53085 0.26947 0.60038 1.00000
  F3 F 0.46915 0.73053 0.39962 1.00000
  F4 F 0.03105 0.25902 0.10007 1.00000
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