LiMnVP2(O4F)2

Alexandria ALEX

Alex-ID: agm010355337 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiMnVP2(O4F)2

Alex-ID

agm010355337

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

359.80

Å³

Cell a

6.9503

Cell b

7.3734

Cell c

7.8086

α angle

93.07

β angle

88.86

γ angle

115.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiMnVP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0045

eV/atom

Formation energy

-2.6718

eV/atom

Corrected total energy

-227.2108

Raw total energy

-209.2485

Electronic Structure

Indirect band gap

1.2553

Direct band gap

1.2704

DOS at Fermi level

-0.0017

Total magnetisation

9.9971

μB

Additional Information

Prototype ID

ABCD2E2F8_11_spg2

Decomposition

LiMnVP2(O4F)2

Computed at

2025-02-27 17:47:25

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: agm010355337).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010355337
data_agm010355337
_cell_length_a     6.95028
_cell_length_b     7.37339
_cell_length_c     7.80864
_cell_angle_alpha  93.07271
_cell_angle_beta   88.85863
_cell_angle_gamma  115.78609
_cell_volume       359.80225
_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 0.76007 0.83936 0.67938 1.00000
  Li2 Li 0.23993 0.16064 0.32062 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.50000 0.00000 0.50000 1.00000
  P1 P 0.72165 0.24391 0.16079 1.00000
  P2 P 0.21502 0.23833 0.66230 1.00000
  P3 P 0.78498 0.76167 0.33770 1.00000
  P4 P 0.27835 0.75609 0.83921 1.00000
  O1 O 0.59748 0.60547 0.23303 1.00000
  O2 O 0.71782 0.91315 0.43925 1.00000
  O3 O 0.79476 0.08813 0.07218 1.00000
  O4 O 0.65171 0.33314 0.01450 1.00000
  O5 O 0.91104 0.40084 0.26595 1.00000
  O6 O 0.15099 0.33033 0.51090 1.00000
  O7 O 0.98406 0.88747 0.22908 1.00000
  O8 O 0.52575 0.12906 0.27938 1.00000
  O9 O 0.47425 0.87094 0.72062 1.00000
  O10 O 0.01594 0.11253 0.77092 1.00000
  O11 O 0.84901 0.66967 0.48910 1.00000
  O12 O 0.08896 0.59916 0.73405 1.00000
  O13 O 0.34829 0.66686 0.98550 1.00000
  O14 O 0.20524 0.91187 0.92782 1.00000
  O15 O 0.28218 0.08685 0.56075 1.00000
  O16 O 0.40252 0.39453 0.76697 1.00000
  F1 F 0.21965 0.24804 0.10074 1.00000
  F2 F 0.29193 0.75725 0.40908 1.00000
  F3 F 0.70807 0.24275 0.59092 1.00000
  F4 F 0.78035 0.75196 0.89926 1.00000

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