LiMn2P2(O4F)2

Alexandria ALEX

Alex-ID: agm010341977 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

LiMn2P2(O4F)2

Alex-ID

agm010341977

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

351.08

Å³

Cell a

6.9114

Cell b

7.4844

Cell c

7.7451

α angle

61.35

β angle

88.86

γ angle

86.94

Composition

Element Composition (atomic fraction)

Composition Info

Formula

LiMn2P2(O4F)2

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0152

eV/atom

Formation energy

-2.5103

eV/atom

Corrected total energy

-222.4693

Raw total energy

-204.5092

Electronic Structure

Indirect band gap

0.9955

Direct band gap

1.0154

DOS at Fermi level

-0.0454

Total magnetisation

13.9492

μB

Additional Information

Prototype ID

AB2C2D2E8_34_spg2

Decomposition

LiMnF4 MnPO4 Mn2P4O13 LiMnP2O7 LiO8

Computed at

2025-03-01 07:56:14

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: agm010341977).

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 agm010341977
data_agm010341977
_cell_length_a     6.91137
_cell_length_b     7.48443
_cell_length_c     7.74509
_cell_angle_alpha  61.35267
_cell_angle_beta   88.85672
_cell_angle_gamma  86.94260
_cell_volume       351.08492
_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 0.15844 0.40036 0.76122 1.00000
  Li2 Li 0.84156 0.59964 0.23878 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Mn3 Mn 0.25605 0.25196 0.25502 1.00000
  Mn4 Mn 0.74395 0.74804 0.74498 1.00000
  P1 P 0.10277 0.78383 0.45214 1.00000
  P2 P 0.39475 0.71770 0.04274 1.00000
  P3 P 0.60525 0.28230 0.95726 1.00000
  P4 P 0.89723 0.21617 0.54786 1.00000
  O1 O 0.26197 0.89390 0.03823 1.00000
  O2 O 0.21468 0.96388 0.42621 1.00000
  O3 O 0.27372 0.53902 0.06884 1.00000
  O4 O 0.01045 0.31800 0.35120 1.00000
  O5 O 0.23679 0.59814 0.47446 1.00000
  O6 O 0.54463 0.64717 0.21651 1.00000
  O7 O 0.04319 0.16507 0.71982 1.00000
  O8 O 0.49089 0.19063 0.15074 1.00000
  O9 O 0.50911 0.80937 0.84926 1.00000
  O10 O 0.95681 0.83493 0.28018 1.00000
  O11 O 0.45537 0.35283 0.78349 1.00000
  O12 O 0.76321 0.40186 0.52554 1.00000
  O13 O 0.98955 0.68200 0.64880 1.00000
  O14 O 0.72628 0.46098 0.93116 1.00000
  O15 O 0.78532 0.03612 0.57379 1.00000
  O16 O 0.73803 0.10610 0.96177 1.00000
  F1 F 0.08694 0.21933 0.02816 1.00000
  F2 F 0.58589 0.71725 0.52618 1.00000
  F3 F 0.41411 0.28275 0.47382 1.00000
  F4 F 0.91306 0.78067 0.97184 1.00000

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