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HEAS Data Platform · Materials Science Database

Li2MnP2O7

Alexandria ALEX

Alex-ID: agm005258738 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li2MnP2O7
Alex-ID
agm005258738
Elements
4
Sites
96
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,102.51
ų
Cell a
9.9633
Å
Cell b
10.0002
Å
Cell c
11.3319
Å
α angle
77.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2MnP2O7
Li
16.00 · 16.7%
Mn
8.00 · 8.3%
P
16.00 · 16.7%
O
56.00 · 58.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-2.6727
eV/atom
Corrected total energy
-724.7700
eV
Raw total energy
-671.9949
eV

Electronic Structure

Indirect band gap
3.9963
eV
Direct band gap
4.0215
eV
DOS at Fermi level
0.0000
Total magnetisation
40.0000
μB

Additional Information

Prototype ID

AB2C2D7_48_spg14

Decomposition

Li2MnP2O7

Computed at

2023-04-30 10:52:02.400313

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: agm005258738).

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 agm005258738
data_agm005258738
_cell_length_a     9.96333
_cell_length_b     10.00017
_cell_length_c     11.33189
_cell_angle_alpha  77.55232
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1102.51258
_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 0.60793 0.58403 0.97079 1.00000
  Li2 Li 0.21805 0.60938 0.55188 1.00000
  Li3 Li 0.89207 0.08403 0.97079 1.00000
  Li4 Li 0.78195 0.39062 0.44812 1.00000
  Li5 Li 0.71805 0.89062 0.44812 1.00000
  Li6 Li 0.58576 0.17912 0.44523 1.00000
  Li7 Li 0.28195 0.10938 0.55188 1.00000
  Li8 Li 0.41424 0.82088 0.55477 1.00000
  Li9 Li 0.39207 0.41597 0.02921 1.00000
  Li10 Li 0.40717 0.84717 0.04484 1.00000
  Li11 Li 0.59283 0.15283 0.95516 1.00000
  Li12 Li 0.10793 0.91597 0.02921 1.00000
  Li13 Li 0.08576 0.32088 0.55477 1.00000
  Li14 Li 0.91424 0.67912 0.44523 1.00000
  Li15 Li 0.90717 0.65283 0.95516 1.00000
  Li16 Li 0.09283 0.34717 0.04484 1.00000
  Mn1 Mn 0.08060 0.20283 0.32579 1.00000
  Mn2 Mn 0.71346 0.75522 0.17652 1.00000
  Mn3 Mn 0.58060 0.29717 0.67421 1.00000
  Mn4 Mn 0.78654 0.25522 0.17652 1.00000
  Mn5 Mn 0.28654 0.24478 0.82348 1.00000
  Mn6 Mn 0.41940 0.70283 0.32579 1.00000
  Mn7 Mn 0.91940 0.79717 0.67421 1.00000
  Mn8 Mn 0.21346 0.74478 0.82348 1.00000
  P1 P 0.45220 0.97224 0.76365 1.00000
  P2 P 0.70261 0.87913 0.89074 1.00000
  P3 P 0.85273 0.12427 0.57115 1.00000
  P4 P 0.95220 0.52776 0.23635 1.00000
  P5 P 0.79739 0.37913 0.89074 1.00000
  P6 P 0.56747 0.44216 0.24436 1.00000
  P7 P 0.35273 0.37573 0.42885 1.00000
  P8 P 0.20261 0.62087 0.10926 1.00000
  P9 P 0.29739 0.12087 0.10926 1.00000
  P10 P 0.93253 0.94216 0.24436 1.00000
  P11 P 0.43253 0.55784 0.75564 1.00000
  P12 P 0.04780 0.47224 0.76365 1.00000
  P13 P 0.06747 0.05784 0.75564 1.00000
  P14 P 0.14727 0.87573 0.42885 1.00000
  P15 P 0.64727 0.62427 0.57115 1.00000
  P16 P 0.54780 0.02776 0.23635 1.00000
  O1 O 0.91024 0.52789 0.36530 1.00000
  O2 O 0.17138 0.16201 0.68679 1.00000
  O3 O 0.91256 0.08637 0.26939 1.00000
  O4 O 0.77627 0.51623 0.92373 1.00000
  O5 O 0.46553 0.11921 0.78843 1.00000
  O6 O 0.65889 0.47933 0.54992 1.00000
  O7 O 0.82647 0.81502 0.84542 1.00000
  O8 O 0.15889 0.02067 0.45008 1.00000
  O9 O 0.82862 0.83799 0.31321 1.00000
  O10 O 0.60030 0.90379 0.77569 1.00000
  O11 O 0.96553 0.38079 0.21157 1.00000
  O12 O 0.72373 0.01623 0.92373 1.00000
  O13 O 0.05874 0.77463 0.51731 1.00000
  O14 O 0.08744 0.91363 0.73061 1.00000
  O15 O 0.22373 0.48377 0.07627 1.00000
  O16 O 0.17353 0.18498 0.15458 1.00000
  O17 O 0.42055 0.38839 0.29615 1.00000
  O18 O 0.39970 0.09621 0.22431 1.00000
  O19 O 0.44126 0.27463 0.51731 1.00000
  O20 O 0.67353 0.31502 0.84542 1.00000
  O21 O 0.53447 0.88079 0.21157 1.00000
  O22 O 0.67138 0.33799 0.31321 1.00000
  O23 O 0.10030 0.59621 0.22431 1.00000
  O24 O 0.08976 0.47211 0.63470 1.00000
  O25 O 0.71479 0.19094 0.57769 1.00000
  O26 O 0.41256 0.41363 0.73061 1.00000
  O27 O 0.57945 0.61161 0.70385 1.00000
  O28 O 0.21479 0.30906 0.42231 1.00000
  O29 O 0.41024 0.97211 0.63470 1.00000
  O30 O 0.32862 0.66201 0.68679 1.00000
  O31 O 0.55874 0.72537 0.48269 1.00000
  O32 O 0.86432 0.61730 0.13888 1.00000
  O33 O 0.13287 0.72413 0.00431 1.00000
  O34 O 0.94126 0.22537 0.48269 1.00000
  O35 O 0.78521 0.69094 0.57769 1.00000
  O36 O 0.84111 0.97933 0.54992 1.00000
  O37 O 0.63287 0.77587 0.99569 1.00000
  O38 O 0.56385 0.43754 0.11180 1.00000
  O39 O 0.36432 0.88270 0.86112 1.00000
  O40 O 0.58744 0.58637 0.26939 1.00000
  O41 O 0.27627 0.98377 0.07627 1.00000
  O42 O 0.03447 0.61921 0.78843 1.00000
  O43 O 0.06385 0.06246 0.88820 1.00000
  O44 O 0.28521 0.80906 0.42231 1.00000
  O45 O 0.63568 0.11730 0.13888 1.00000
  O46 O 0.86713 0.27587 0.99569 1.00000
  O47 O 0.89970 0.40379 0.77569 1.00000
  O48 O 0.34111 0.52067 0.45008 1.00000
  O49 O 0.58976 0.02789 0.36530 1.00000
  O50 O 0.43615 0.56246 0.88820 1.00000
  O51 O 0.93615 0.93754 0.11180 1.00000
  O52 O 0.32647 0.68498 0.15458 1.00000
  O53 O 0.07945 0.88839 0.29615 1.00000
  O54 O 0.92055 0.11161 0.70385 1.00000
  O55 O 0.13568 0.38270 0.86112 1.00000
  O56 O 0.36713 0.22413 0.00431 1.00000
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