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LiMnP2O7

Alexandria ALEX

Alex-ID: agm005255544 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
LiMnP2O7
Alex-ID
agm005255544
Elements
4
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
275.32
ų
Cell a
5.2448
Å
Cell b
7.0188
Å
Cell c
8.1323
Å
α angle
112.61
°
β angle
88.93
°
γ angle
94.87
°

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
0.0278
eV/atom
Formation energy
-2.5472
eV/atom
Corrected total energy
-169.2596
eV
Raw total energy
-156.0659
eV

Electronic Structure

Indirect band gap
1.4158
eV
Direct band gap
1.4343
eV
DOS at Fermi level
-0.0002
Total magnetisation
7.9765
μB

Additional Information

Prototype ID

ABC2D7_251_spg1

Decomposition

LiMnP2O7

Computed at

2023-05-09 00:28:14.441746

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: agm005255544).

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 agm005255544
data_agm005255544
_cell_length_a     5.24481
_cell_length_b     7.01882
_cell_length_c     8.13227
_cell_angle_alpha  112.61292
_cell_angle_beta   88.92890
_cell_angle_gamma  94.87073
_cell_volume       275.32434
_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 0.70798 0.15148 0.99153 1.00000
  Li2 Li 0.27450 0.94771 0.44692 1.00000
  Mn1 Mn 0.78691 0.75316 0.73037 1.00000
  Mn2 Mn 0.22675 0.22178 0.26734 1.00000
  P1 P 0.23624 0.11740 0.82995 1.00000
  P2 P 0.28295 0.45106 0.69194 1.00000
  P3 P 0.74579 0.87614 0.17259 1.00000
  P4 P 0.72149 0.53454 0.30485 1.00000
  O1 O 0.73039 0.63979 0.15888 1.00000
  O2 O 0.12812 0.63524 0.75166 1.00000
  O3 O 0.94932 0.04089 0.79704 1.00000
  O4 O 0.86890 0.34337 0.21746 1.00000
  O5 O 0.84262 0.69996 0.47646 1.00000
  O6 O 0.02685 0.95733 0.23071 1.00000
  O7 O 0.69351 0.85833 0.98103 1.00000
  O8 O 0.54476 0.99444 0.29571 1.00000
  O9 O 0.57313 0.50194 0.68166 1.00000
  O10 O 0.18798 0.26760 0.51821 1.00000
  O11 O 0.41131 0.99223 0.68802 1.00000
  O12 O 0.32950 0.14700 0.01824 1.00000
  O13 O 0.24678 0.35366 0.84279 1.00000
  O14 O 0.43466 0.48243 0.32829 1.00000
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