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Li2VCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm005267490 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2VCrP2(O4F)2
Alex-ID
agm005267490
Elements
6
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.54
ų
Cell a
5.3695
Å
Cell b
10.2215
Å
Cell c
7.3515
Å
α angle
76.02
°
β angle
73.01
°
γ angle
99.84
°

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
0.0030
eV/atom
Formation energy
-2.7910
eV/atom
Corrected total energy
-241.1043
eV
Raw total energy
-222.4777
eV

Electronic Structure

Indirect band gap
2.0299
eV
Direct band gap
2.0299
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABC2D2E2F8_4_spg2

Decomposition

LiCrPO4F LiVPO4F

Computed at

2022-12-13 03:31:55.322986

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: agm005267490).

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 agm005267490
data_agm005267490
_cell_length_a     5.36949
_cell_length_b     10.22146
_cell_length_c     7.35149
_cell_angle_alpha  76.01996
_cell_angle_beta   73.01126
_cell_angle_gamma  99.84044
_cell_volume       361.54333
_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 0.98159 0.36282 0.44833 1.00000
  Li2 Li 0.48159 0.86282 0.94833 1.00000
  Li3 Li 0.01841 0.63718 0.55167 1.00000
  Li4 Li 0.51841 0.13718 0.05168 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 1.00000 1.00000 1.00000
  Cr1 Cr 0.50001 0.49998 0.99998 1.00000
  Cr2 Cr 0.99999 0.00002 0.50002 1.00000
  P1 P 0.52006 0.15997 0.60075 1.00000
  P2 P 0.02006 0.65997 0.10075 1.00000
  P3 P 0.47994 0.84003 0.39925 1.00000
  P4 P 0.97994 0.34003 0.89925 1.00000
  O1 O 0.56066 0.31481 0.59933 1.00000
  O2 O 0.06067 0.81481 0.09933 1.00000
  O3 O 0.43933 0.68519 0.40067 1.00000
  O4 O 0.93933 0.18519 0.90067 1.00000
  O5 O 0.33989 0.12415 0.48320 1.00000
  O6 O 0.83988 0.62415 0.98320 1.00000
  O7 O 0.66012 0.87586 0.51680 1.00000
  O8 O 0.16011 0.37585 0.01680 1.00000
  O9 O 0.81474 0.15404 0.50401 1.00000
  O10 O 0.31473 0.65404 0.00401 1.00000
  O11 O 0.18526 0.84596 0.49599 1.00000
  O12 O 0.68527 0.34596 0.99599 1.00000
  O13 O 0.60129 0.93608 0.17498 1.00000
  O14 O 0.10130 0.43608 0.67498 1.00000
  O15 O 0.39870 0.06391 0.82502 1.00000
  O16 O 0.89870 0.56391 0.32502 1.00000
  F1 F 0.13480 0.06453 0.20393 1.00000
  F2 F 0.63480 0.56453 0.70393 1.00000
  F3 F 0.86520 0.93547 0.79607 1.00000
  F4 F 0.36520 0.43547 0.29607 1.00000
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