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LiMnVAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010368792 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnVAs2(O4F)2
Alex-ID
agm010368792
Elements
6
Sites
30
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.90
ų
Cell a
5.3764
Å
Cell b
7.6515
Å
Cell c
10.5920
Å
α angle
71.07
°
β angle
82.48
°
γ angle
69.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnVAs2(O4F)2
Li
2.00 · 6.7%
Mn
2.00 · 6.7%
V
2.00 · 6.7%
As
4.00 · 13.3%
O
16.00 · 53.3%
F
4.00 · 13.3%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
-2.1156
eV/atom
Corrected total energy
-207.4836
eV
Raw total energy
-189.5213
eV

Electronic Structure

Indirect band gap
1.6400
eV
Direct band gap
1.6524
eV
DOS at Fermi level
0.0000
Total magnetisation
-4.0011
μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

V2O5 Mn(AsO3)2 Li2VF6 LiO2F LiF

Computed at

2024-12-28 05:17:40

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: agm010368792).

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 agm010368792
data_agm010368792
_cell_length_a     5.37639
_cell_length_b     7.65152
_cell_length_c     10.59204
_cell_angle_alpha  71.07140
_cell_angle_beta   82.47936
_cell_angle_gamma  69.46313
_cell_volume       385.90161
_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 0.07298 0.86687 0.30652 1.00000
  Li2 Li 0.92702 0.13313 0.69348 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  As1 As 0.55545 0.93375 0.81691 1.00000
  As2 As 0.56178 0.43788 0.31298 1.00000
  As3 As 0.43822 0.56212 0.68702 1.00000
  As4 As 0.44455 0.06625 0.18309 1.00000
  O1 O 0.21633 0.04125 0.83438 1.00000
  O2 O 0.23524 0.56489 0.34257 1.00000
  O3 O 0.66248 0.68550 0.87785 1.00000
  O4 O 0.65414 0.01537 0.65217 1.00000
  O5 O 0.65631 0.18786 0.37659 1.00000
  O6 O 0.65092 0.51688 0.14977 1.00000
  O7 O 0.72061 0.03939 0.88356 1.00000
  O8 O 0.74963 0.51837 0.38967 1.00000
  O9 O 0.25037 0.48163 0.61033 1.00000
  O10 O 0.27939 0.96061 0.11644 1.00000
  O11 O 0.34908 0.48312 0.85023 1.00000
  O12 O 0.34369 0.81214 0.62341 1.00000
  O13 O 0.34586 0.98463 0.34783 1.00000
  O14 O 0.33752 0.31450 0.12215 1.00000
  O15 O 0.76476 0.43511 0.65743 1.00000
  O16 O 0.78367 0.95875 0.16562 1.00000
  F1 F 0.87537 0.26652 0.97770 1.00000
  F2 F 0.85372 0.78738 0.46782 1.00000
  F3 F 0.14628 0.21262 0.53218 1.00000
  F4 F 0.12463 0.73348 0.02230 1.00000
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