LiMnCrP2(O4F)2

Alexandria ALEX

Alex-ID: agm010352168 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiMnCrP2(O4F)2

Alex-ID

agm010352168

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

356.31

Å³

Cell a

5.1447

Cell b

7.5498

Cell c

10.3308

α angle

70.53

β angle

82.43

γ angle

70.40

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiMnCrP2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.3211

eV/atom

Formation energy

-2.5594

eV/atom

Corrected total energy

-224.8490

Raw total energy

-206.2246

Electronic Structure

Indirect band gap

0.2442

Direct band gap

0.3121

DOS at Fermi level

2.3170

Total magnetisation

3.9029

μB

Additional Information

Prototype ID

ABCD2E2F8_10_spg2

Decomposition

MnPO4 Mn(OF)2 CrPO4 Cr(PO3)3 Li2MnCrP2(O4F)2 CrF3

Computed at

2025-03-05 06:53:19

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: agm010352168).

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 agm010352168
data_agm010352168
_cell_length_a     5.14475
_cell_length_b     7.54982
_cell_length_c     10.33076
_cell_angle_alpha  70.53233
_cell_angle_beta   82.43165
_cell_angle_gamma  70.39879
_cell_volume       356.31233
_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 0.10025 0.85303 0.30188 1.00000
  Li2 Li 0.89975 0.14697 0.69812 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  P1 P 0.55651 0.93441 0.82504 1.00000
  P2 P 0.56800 0.43742 0.32165 1.00000
  P3 P 0.43200 0.56258 0.67835 1.00000
  P4 P 0.44349 0.06559 0.17496 1.00000
  O1 O 0.23304 0.02497 0.83803 1.00000
  O2 O 0.25620 0.54735 0.34403 1.00000
  O3 O 0.64851 0.71188 0.89539 1.00000
  O4 O 0.64079 0.99400 0.67011 1.00000
  O5 O 0.64624 0.21416 0.39737 1.00000
  O6 O 0.64444 0.48488 0.16867 1.00000
  O7 O 0.70080 0.04273 0.88189 1.00000
  O8 O 0.73016 0.53602 0.37919 1.00000
  O9 O 0.26984 0.46398 0.62081 1.00000
  O10 O 0.29920 0.95727 0.11811 1.00000
  O11 O 0.35556 0.51512 0.83133 1.00000
  O12 O 0.35376 0.78584 0.60263 1.00000
  O13 O 0.35921 0.00600 0.32989 1.00000
  O14 O 0.35149 0.28812 0.10461 1.00000
  O15 O 0.74380 0.45265 0.65597 1.00000
  O16 O 0.76696 0.97503 0.16197 1.00000
  F1 F 0.88637 0.27125 0.96678 1.00000
  F2 F 0.88248 0.78371 0.46434 1.00000
  F3 F 0.11752 0.21629 0.53566 1.00000
  F4 F 0.11363 0.72875 0.03322 1.00000

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