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LiMnP2O7

Alexandria ALEX

Alex-ID: agm005228532 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnP2O7
Alex-ID
agm005228532
Elements
4
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
342.73
ų
Cell a
7.5352
Å
Cell b
6.1031
Å
Cell c
8.1156
Å
α angle
81.52
°
β angle
95.67
°
γ angle
111.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnP2O7
Li
2.00 · 9.1%
Mn
2.00 · 9.1%
P
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.4961
eV/atom
Formation energy
-2.0790
eV/atom
Corrected total energy
-158.9583
eV
Raw total energy
-145.7645
eV

Electronic Structure

Indirect band gap
1.0657
eV
Direct band gap
1.1475
eV
DOS at Fermi level
-0.0158
Total magnetisation
7.9884
μB

Additional Information

Prototype ID

ABC2D7_250_spg2

Decomposition

LiMnP2O7

Computed at

2023-05-09 04:05:16.136409

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: agm005228532).

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 agm005228532
data_agm005228532
_cell_length_a     7.53518
_cell_length_b     6.10315
_cell_length_c     8.11560
_cell_angle_alpha  81.52218
_cell_angle_beta   95.66835
_cell_angle_gamma  111.63920
_cell_volume       342.72867
_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 0.00000 0.50000 0.00000 1.00000
  Mn1 Mn 0.43039 0.66659 0.73952 1.00000
  Mn2 Mn 0.56961 0.33341 0.26048 1.00000
  P1 P 0.30949 0.45904 0.12758 1.00000
  P2 P 0.62416 0.85447 0.36612 1.00000
  P3 P 0.37584 0.14553 0.63388 1.00000
  P4 P 0.69051 0.54096 0.87242 1.00000
  O1 O 0.11003 0.26730 0.10939 1.00000
  O2 O 0.41953 0.85110 0.26178 1.00000
  O3 O 0.27444 0.87585 0.66412 1.00000
  O4 O 0.58550 0.75611 0.54805 1.00000
  O5 O 0.70595 0.70779 0.28124 1.00000
  O6 O 0.34746 0.63779 0.96627 1.00000
  O7 O 0.26570 0.61138 0.26467 1.00000
  O8 O 0.73430 0.38862 0.73533 1.00000
  O9 O 0.65254 0.36221 0.03373 1.00000
  O10 O 0.29405 0.29221 0.71876 1.00000
  O11 O 0.41450 0.24389 0.45195 1.00000
  O12 O 0.72556 0.12415 0.33588 1.00000
  O13 O 0.58047 0.14890 0.73822 1.00000
  O14 O 0.88997 0.73270 0.89061 1.00000
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