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LiMnAsO4F

Alexandria ALEX

Alex-ID: agm010288964 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnAsO4F
Alex-ID
agm010288964
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.08
ų
Cell a
5.3460
Å
Cell b
5.4930
Å
Cell c
7.4564
Å
α angle
108.07
°
β angle
104.20
°
γ angle
99.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnAsO4F
Li
2.00 · 12.5%
Mn
2.00 · 12.5%
As
2.00 · 12.5%
O
8.00 · 50.0%
F
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-2.1555
eV/atom
Corrected total energy
-108.4612
eV
Raw total energy
-99.4811
eV

Electronic Structure

Indirect band gap
0.7622
eV
Direct band gap
0.7622
eV
DOS at Fermi level
-0.0509
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE4_57_spg2

Decomposition

MnO2 Mn(AsO3)2 LiF

Computed at

2024-07-21 19:21:43.116435

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: agm010288964).

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 agm010288964
data_agm010288964
_cell_length_a     5.34605
_cell_length_b     5.49300
_cell_length_c     7.45636
_cell_angle_alpha  108.06687
_cell_angle_beta   104.19916
_cell_angle_gamma  99.20618
_cell_volume       195.07504
_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 0.07212 0.44486 0.80357 1.00000
  Li2 Li 0.92788 0.55514 0.19643 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  As1 As 0.45366 0.11759 0.76142 1.00000
  As2 As 0.54634 0.88241 0.23858 1.00000
  O1 O 0.30190 0.16620 0.94458 1.00000
  O2 O 0.69810 0.83380 0.05542 1.00000
  O3 O 0.34944 0.80750 0.58327 1.00000
  O4 O 0.65056 0.19250 0.41673 1.00000
  O5 O 0.34484 0.34428 0.66469 1.00000
  O6 O 0.65516 0.65572 0.33531 1.00000
  O7 O 0.20539 0.77372 0.11527 1.00000
  O8 O 0.79461 0.22628 0.88473 1.00000
  F1 F 0.12437 0.32657 0.26806 1.00000
  F2 F 0.87563 0.67343 0.73194 1.00000
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