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LiMnCrAs2(O4F)2

Alexandria ALEX

Alex-ID: agm010351850 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiMnCrAs2(O4F)2
Alex-ID
agm010351850
Elements
6
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
191.04
ų
Cell a
5.2983
Å
Cell b
5.4441
Å
Cell c
7.4316
Å
α angle
108.21
°
β angle
105.07
°
γ angle
97.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnCrAs2(O4F)2
Li
1.00 · 6.7%
Mn
1.00 · 6.7%
Cr
1.00 · 6.7%
As
2.00 · 13.3%
O
8.00 · 53.3%
F
2.00 · 13.3%

Energy & Stability

Energy above hull
0.1221
eV/atom
Formation energy
-2.0561
eV/atom
Corrected total energy
-103.3541
eV
Raw total energy
-94.0420
eV

Electronic Structure

Indirect band gap
0.7332
eV
Direct band gap
0.7921
eV
DOS at Fermi level
-0.1467
Total magnetisation
5.9958
μB

Additional Information

Prototype ID

ABCD2E2F8_2_spg1

Decomposition

As2O5 CrOF3 Mn(AsO3)2 CrAsO4 CrF3 Li24Mn11CrO36

Computed at

2025-02-05 13:18:42

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: agm010351850).

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 agm010351850
data_agm010351850
_cell_length_a     5.29825
_cell_length_b     5.44408
_cell_length_c     7.43156
_cell_angle_alpha  108.20655
_cell_angle_beta   105.07135
_cell_angle_gamma  97.80439
_cell_volume       191.03806
_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 0.92112 0.55096 0.17506 1.00000
  Mn1 Mn 0.50963 0.50017 0.50333 1.00000
  Cr1 Cr 0.99685 0.00214 0.99595 1.00000
  As1 As 0.44094 0.11229 0.75455 1.00000
  As2 As 0.54963 0.88781 0.24300 1.00000
  O1 O 0.29926 0.14232 0.94424 1.00000
  O2 O 0.34489 0.80541 0.56992 1.00000
  O3 O 0.35163 0.35087 0.66529 1.00000
  O4 O 0.20339 0.79863 0.13100 1.00000
  O5 O 0.78222 0.21585 0.89956 1.00000
  O6 O 0.65474 0.64803 0.33056 1.00000
  O7 O 0.66863 0.19912 0.42223 1.00000
  O8 O 0.70185 0.83500 0.05830 1.00000
  F1 F 0.12117 0.30592 0.24817 1.00000
  F2 F 0.87310 0.71798 0.74744 1.00000
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