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LiMnP2O7

Alexandria ALEX

Alex-ID: agm005234955 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
LiMnP2O7
Alex-ID
agm005234955
Elements
4
Sites
22
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
270.60
ų
Cell a
8.3569
Å
Cell b
4.8099
Å
Cell c
7.1137
Å
α angle
71.15
°
β angle
90.00
°
γ angle
90.00
°

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
0.0000
eV/atom
Formation energy
-2.5750
eV/atom
Corrected total energy
-169.8719
eV
Raw total energy
-156.6781
eV

Electronic Structure

Indirect band gap
1.3131
eV
Direct band gap
1.3382
eV
DOS at Fermi level
-0.0010
Total magnetisation
7.9923
μB

Additional Information

Prototype ID

ABC2D7_7_spg4

Decomposition

LiMnP2O7

Computed at

2023-05-09 00:24:56.971819

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: agm005234955).

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 agm005234955
data_agm005234955
_cell_length_a     8.35692
_cell_length_b     4.80987
_cell_length_c     7.11368
_cell_angle_alpha  71.14951
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.60268
_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 0.11682 0.17661 0.82357 1.00000
  Li2 Li 0.61682 0.82339 0.17643 1.00000
  Mn1 Mn 0.25695 0.79255 0.22507 1.00000
  Mn2 Mn 0.75695 0.20745 0.77493 1.00000
  P1 P 0.04706 0.21713 0.40584 1.00000
  P2 P 0.43614 0.40118 0.98466 1.00000
  P3 P 0.93614 0.59882 0.01534 1.00000
  P4 P 0.54706 0.78287 0.59416 1.00000
  O1 O 0.42981 0.61601 0.10499 1.00000
  O2 O 0.46550 0.85952 0.39373 1.00000
  O3 O 0.41515 0.59368 0.75283 1.00000
  O4 O 0.29124 0.19146 0.02102 1.00000
  O5 O 0.08584 0.94260 0.34925 1.00000
  O6 O 0.58584 0.05740 0.65075 1.00000
  O7 O 0.59634 0.24463 0.01063 1.00000
  O8 O 0.79124 0.80854 0.97898 1.00000
  O9 O 0.92981 0.38399 0.89501 1.00000
  O10 O 0.09634 0.75537 0.98937 1.00000
  O11 O 0.19803 0.40451 0.39791 1.00000
  O12 O 0.69803 0.59549 0.60209 1.00000
  O13 O 0.91515 0.40632 0.24717 1.00000
  O14 O 0.96550 0.14048 0.60627 1.00000
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