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LiMnVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010342171 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnVP2(O4F)2
Alex-ID
agm010342171
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.66
ų
Cell a
5.1857
Å
Cell b
7.3940
Å
Cell c
10.5030
Å
α angle
104.43
°
β angle
101.68
°
γ angle
105.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnVP2(O4F)2
Li
2.00 · 6.7%
Mn
2.00 · 6.7%
V
2.00 · 6.7%
P
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-2.6753
eV/atom
Corrected total energy
-227.3169
eV
Raw total energy
-209.3546
eV

Electronic Structure

Indirect band gap
1.3622
eV
Direct band gap
1.3972
eV
DOS at Fermi level
-0.0004
Total magnetisation
9.9624
μB

Additional Information

Prototype ID

ABCD2E2F8_9_spg2

Decomposition

LiMnVP2(O4F)2

Computed at

2024-12-31 11:08:51

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: agm010342171).

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 agm010342171
data_agm010342171
_cell_length_a     5.18568
_cell_length_b     7.39404
_cell_length_c     10.50303
_cell_angle_alpha  104.43437
_cell_angle_beta   101.68477
_cell_angle_gamma  105.16281
_cell_volume       360.65764
_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 0.86824 0.61361 0.77904 1.00000
  Li2 Li 0.13176 0.38639 0.22096 1.00000
  Mn1 Mn 0.76029 0.75237 0.25209 1.00000
  Mn2 Mn 0.23971 0.24763 0.74791 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  P1 P 0.86913 0.19886 0.43742 1.00000
  P2 P 0.38684 0.69761 0.94407 1.00000
  P3 P 0.61316 0.30239 0.05593 1.00000
  P4 P 0.13087 0.80114 0.56258 1.00000
  O1 O 0.67149 0.32598 0.42566 1.00000
  O2 O 0.44525 0.68325 0.08940 1.00000
  O3 O 0.21544 0.83951 0.92854 1.00000
  O4 O 0.69894 0.99549 0.33166 1.00000
  O5 O 0.33735 0.23427 0.09555 1.00000
  O6 O 0.94321 0.19602 0.58551 1.00000
  O7 O 0.18631 0.49997 0.83420 1.00000
  O8 O 0.87233 0.70150 0.60525 1.00000
  O9 O 0.12767 0.29850 0.39475 1.00000
  O10 O 0.81369 0.50003 0.16580 1.00000
  O11 O 0.05679 0.80398 0.41449 1.00000
  O12 O 0.66265 0.76573 0.90445 1.00000
  O13 O 0.30106 0.00451 0.66834 1.00000
  O14 O 0.78456 0.16049 0.07146 1.00000
  O15 O 0.55475 0.31675 0.91060 1.00000
  O16 O 0.32851 0.67402 0.57434 1.00000
  F1 F 0.46585 0.58816 0.33987 1.00000
  F2 F 0.96118 0.08337 0.84695 1.00000
  F3 F 0.03882 0.91663 0.15305 1.00000
  F4 F 0.53415 0.41184 0.66013 1.00000
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