Li2Mn(PO4)2

Alexandria ALEX

Alex-ID: agm005251664 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Li2Mn(PO4)2

Alex-ID

agm005251664

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

276.80

Å³

Cell a

4.7480

Cell b

5.7839

Cell c

10.0837

α angle

90.08

β angle

90.90

γ angle

91.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2Mn(PO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0631

eV/atom

Formation energy

-2.4566

eV/atom

Corrected total energy

-190.8378

Raw total energy

-176.2394

Electronic Structure

Indirect band gap

0.5945

Direct band gap

0.6639

DOS at Fermi level

-0.3229

Total magnetisation

5.9696

μB

Additional Information

Prototype ID

AB2C2D8_44_spg4

Decomposition

LiMnP2O7 LiO8 MnPO4 Li3PO4

Computed at

2023-05-10 13:39:08.614777

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: agm005251664).

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 agm005251664
data_agm005251664
_cell_length_a     4.74802
_cell_length_b     5.78385
_cell_length_c     10.08366
_cell_angle_alpha  90.07821
_cell_angle_beta   90.89645
_cell_angle_gamma  91.42043
_cell_volume       276.79657
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.52934 0.75028 0.23156 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.47066 0.24972 0.76844 1.00000
  Mn1 Mn 0.01076 0.25146 0.28159 1.00000
  Mn2 Mn 0.98924 0.74854 0.71841 1.00000
  P1 P 0.58275 0.25114 0.10425 1.00000
  P2 P 0.06540 0.75421 0.41098 1.00000
  P3 P 0.93460 0.24579 0.58902 1.00000
  P4 P 0.41725 0.74886 0.89575 1.00000
  O1 O 0.35198 0.75628 0.04145 1.00000
  O2 O 0.25952 0.24115 0.12576 1.00000
  O3 O 0.74771 0.04642 0.17625 1.00000
  O4 O 0.73796 0.45095 0.18534 1.00000
  O5 O 0.19945 0.96808 0.33777 1.00000
  O6 O 0.21209 0.54048 0.34193 1.00000
  O7 O 0.75020 0.73926 0.40787 1.00000
  O8 O 0.80265 0.24904 0.44346 1.00000
  O9 O 0.19735 0.75096 0.55654 1.00000
  O10 O 0.24980 0.26074 0.59213 1.00000
  O11 O 0.80055 0.03192 0.66223 1.00000
  O12 O 0.78791 0.45952 0.65807 1.00000
  O13 O 0.26204 0.54905 0.81466 1.00000
  O14 O 0.25229 0.95358 0.82375 1.00000
  O15 O 0.74048 0.75885 0.87424 1.00000
  O16 O 0.64802 0.24372 0.95855 1.00000

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