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LiMn(PO4)2

Alexandria ALEX

Alex-ID: agm005231583 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiMn(PO4)2
Alex-ID
agm005231583
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
281.10
ų
Cell a
5.0600
Å
Cell b
5.0600
Å
Cell c
13.4884
Å
α angle
81.44
°
β angle
81.44
°
γ angle
55.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMn(PO4)2
Li
2.00 · 8.3%
Mn
2.00 · 8.3%
P
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-2.2671
eV/atom
Corrected total energy
-177.5477
eV
Raw total energy
-162.9494
eV

Electronic Structure

Indirect band gap
0.6094
eV
Direct band gap
0.6704
eV
DOS at Fermi level
-0.6523
Total magnetisation
7.8995
μB

Additional Information

Prototype ID

ABC2D8_9_spg15

Decomposition

LiMnP2O7 Mn2P4O13 LiO8

Computed at

2023-05-09 19:46:39.175044

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: agm005231583).

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 agm005231583
data_agm005231583
_cell_length_a     5.06001
_cell_length_b     5.06001
_cell_length_c     13.48837
_cell_angle_alpha  81.43624
_cell_angle_beta   81.43624
_cell_angle_gamma  55.66462
_cell_volume       281.10257
_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 0.96265 0.03735 0.75000 1.00000
  Li2 Li 0.03735 0.96265 0.25000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  P1 P 0.67366 0.62272 0.11242 1.00000
  P2 P 0.62272 0.67366 0.61242 1.00000
  P3 P 0.37728 0.32634 0.38758 1.00000
  P4 P 0.32634 0.37728 0.88758 1.00000
  O1 O 0.85924 0.24712 0.11837 1.00000
  O2 O 0.73408 0.52164 0.71898 1.00000
  O3 O 0.77437 0.43236 0.53194 1.00000
  O4 O 0.93426 0.70047 0.08603 1.00000
  O5 O 0.70047 0.93426 0.58603 1.00000
  O6 O 0.43236 0.77437 0.03194 1.00000
  O7 O 0.52164 0.73408 0.21898 1.00000
  O8 O 0.24712 0.85924 0.61837 1.00000
  O9 O 0.75288 0.14076 0.38163 1.00000
  O10 O 0.47836 0.26592 0.78102 1.00000
  O11 O 0.56764 0.22563 0.96806 1.00000
  O12 O 0.29953 0.06574 0.41397 1.00000
  O13 O 0.06574 0.29953 0.91397 1.00000
  O14 O 0.22563 0.56764 0.46806 1.00000
  O15 O 0.26592 0.47836 0.28102 1.00000
  O16 O 0.14076 0.75288 0.88163 1.00000
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