LiMn2As2(O4F)2

Alexandria ALEX

Alex-ID: agm010343644 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiMn2As2(O4F)2

Alex-ID

agm010343644

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

378.39

Å³

Cell a

5.2884

Cell b

7.3932

Cell c

10.6967

α angle

104.06

β angle

100.26

γ angle

105.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiMn2As2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0335

eV/atom

Formation energy

-2.0070

eV/atom

Corrected total energy

-204.3288

Raw total energy

-186.3687

Electronic Structure

Indirect band gap

1.2819

Direct band gap

1.3343

DOS at Fermi level

-0.0012

Total magnetisation

13.9590

μB

Additional Information

Prototype ID

AB2C2D2E8_33_spg2

Decomposition

Li2MnF5 LiO2F MnO2 Mn(AsO3)2

Computed at

2025-02-26 22:48:07

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: agm010343644).

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 agm010343644
data_agm010343644
_cell_length_a     5.28843
_cell_length_b     7.39321
_cell_length_c     10.69669
_cell_angle_alpha  104.06492
_cell_angle_beta   100.26260
_cell_angle_gamma  105.11838
_cell_volume       378.39324
_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 0.85476 0.60462 0.77175 1.00000
  Li2 Li 0.14524 0.39538 0.22825 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.76593 0.75417 0.25062 1.00000
  Mn4 Mn 0.23407 0.24583 0.74938 1.00000
  As1 As 0.88518 0.20390 0.44128 1.00000
  As2 As 0.39368 0.70284 0.94697 1.00000
  As3 As 0.60632 0.29716 0.05303 1.00000
  As4 As 0.11482 0.79610 0.55872 1.00000
  O1 O 0.72197 0.37166 0.41831 1.00000
  O2 O 0.44028 0.67091 0.10095 1.00000
  O3 O 0.22177 0.86615 0.91928 1.00000
  O4 O 0.68177 0.98841 0.32424 1.00000
  O5 O 0.30851 0.23102 0.10237 1.00000
  O6 O 0.93045 0.18199 0.59832 1.00000
  O7 O 0.16722 0.49518 0.82684 1.00000
  O8 O 0.81853 0.71777 0.60874 1.00000
  O9 O 0.18147 0.28223 0.39126 1.00000
  O10 O 0.83278 0.50482 0.17316 1.00000
  O11 O 0.06955 0.81801 0.40168 1.00000
  O12 O 0.69149 0.76898 0.89763 1.00000
  O13 O 0.31823 0.01159 0.67576 1.00000
  O14 O 0.77823 0.13385 0.08072 1.00000
  O15 O 0.55972 0.32909 0.89905 1.00000
  O16 O 0.27803 0.62834 0.58169 1.00000
  F1 F 0.46924 0.60166 0.35415 1.00000
  F2 F 0.97492 0.10457 0.85828 1.00000
  F3 F 0.02508 0.89543 0.14172 1.00000
  F4 F 0.53076 0.39834 0.64585 1.00000

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