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Li2VFeP2(O4F)2

Alexandria ALEX

Alex-ID: agm005234060 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Li2VFeP2(O4F)2
Alex-ID
agm005234060
Elements
6
Sites
32
Space group
P-1 (#2)
Crystal system
triclinic
Volume
364.61
ų
Cell a
5.2199
Å
Cell b
10.7495
Å
Cell c
7.4132
Å
α angle
73.26
°
β angle
71.19
°
γ angle
97.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2VFeP2(O4F)2
Li
4.00 · 12.5%
V
2.00 · 6.3%
Fe
2.00 · 6.3%
P
4.00 · 12.5%
O
16.00 · 50.0%
F
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-2.7232
eV/atom
Corrected total energy
-236.6140
eV
Raw total energy
-216.5474
eV

Electronic Structure

Indirect band gap
1.6214
eV
Direct band gap
1.6214
eV
DOS at Fermi level
0.0000
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABC2D2E2F8_7_spg2

Decomposition

Li2VFeP2(O4F)2

Computed at

2024-10-18 05:51:10

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: agm005234060).

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 agm005234060
data_agm005234060
_cell_length_a     5.21987
_cell_length_b     10.74953
_cell_length_c     7.41316
_cell_angle_alpha  73.25590
_cell_angle_beta   71.18855
_cell_angle_gamma  97.93005
_cell_volume       364.61432
_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 0.27098 0.80826 0.81490 1.00000
  Li2 Li 0.26991 0.30736 0.81353 1.00000
  Li3 Li 0.73009 0.69264 0.18647 1.00000
  Li4 Li 0.72902 0.19174 0.18510 1.00000
  V1 V 0.00000 0.50000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  P1 P 0.32199 0.82074 0.23601 1.00000
  P2 P 0.32100 0.32088 0.23571 1.00000
  P3 P 0.67900 0.67912 0.76429 1.00000
  P4 P 0.67801 0.17926 0.76399 1.00000
  O1 O 0.12333 0.83228 0.11457 1.00000
  O2 O 0.12776 0.33185 0.11029 1.00000
  O3 O 0.25130 0.89293 0.38962 1.00000
  O4 O 0.30832 0.67086 0.33926 1.00000
  O5 O 0.24720 0.39468 0.38620 1.00000
  O6 O 0.30687 0.17136 0.34289 1.00000
  O7 O 0.63080 0.87921 0.08209 1.00000
  O8 O 0.63080 0.37636 0.08311 1.00000
  O9 O 0.36920 0.62364 0.91689 1.00000
  O10 O 0.36920 0.12079 0.91791 1.00000
  O11 O 0.69313 0.82864 0.65711 1.00000
  O12 O 0.75280 0.60532 0.61380 1.00000
  O13 O 0.69168 0.32914 0.66074 1.00000
  O14 O 0.74870 0.10707 0.61038 1.00000
  O15 O 0.87224 0.66815 0.88971 1.00000
  O16 O 0.87667 0.16772 0.88543 1.00000
  F1 F 0.13028 0.96421 0.73880 1.00000
  F2 F 0.13312 0.46492 0.73301 1.00000
  F3 F 0.86688 0.53508 0.26699 1.00000
  F4 F 0.86972 0.03579 0.26120 1.00000
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