Li2MnPCO7

Alexandria ALEX

Alex-ID: agm005223685 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Li2MnPCO7

Alex-ID

agm005223685

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

272.75

Å³

Cell a

5.0479

Cell b

6.3692

Cell c

8.5718

α angle

95.35

β angle

95.12

γ angle

93.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Li2MnPCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

Energy & Stability

Energy above hull

0.0160

eV/atom

Formation energy

-2.3381

eV/atom

Corrected total energy

-180.7902

Raw total energy

-167.5965

Electronic Structure

Indirect band gap

0.6911

Direct band gap

0.8825

DOS at Fermi level

-0.1287

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABCD2E7_91_spg1

Decomposition

MnPO4 MnO2 MnCO3 Li3PO4 CO2

Computed at

2023-05-09 15:56:36.132634

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: agm005223685).

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 agm005223685
data_agm005223685
_cell_length_a     5.04793
_cell_length_b     6.36917
_cell_length_c     8.57181
_cell_angle_alpha  95.34995
_cell_angle_beta   95.12075
_cell_angle_gamma  93.10342
_cell_volume       272.75484
_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 0.61509 0.97156 0.25447 1.00000
  Li2 Li 0.71925 0.54551 0.24962 1.00000
  Li3 Li 0.29627 0.42532 0.74946 1.00000
  Li4 Li 0.78370 0.15263 0.91158 1.00000
  Mn1 Mn 0.18230 0.24945 0.34014 1.00000
  Mn2 Mn 0.82368 0.75417 0.66778 1.00000
  P1 P 0.26451 0.75751 0.42071 1.00000
  P2 P 0.73776 0.25127 0.58154 1.00000
  C1 C 0.30608 0.26825 0.05549 1.00000
  C2 C 0.70609 0.74958 0.94816 1.00000
  O1 O 0.05610 0.26603 0.07056 1.00000
  O2 O 0.62527 0.73509 0.08317 1.00000
  O3 O 0.46360 0.27593 0.19296 1.00000
  O4 O 0.23193 0.94029 0.31143 1.00000
  O5 O 0.10429 0.55622 0.33527 1.00000
  O6 O 0.84084 0.18436 0.41770 1.00000
  O7 O 0.56762 0.72248 0.43873 1.00000
  O8 O 0.44512 0.30583 0.55236 1.00000
  O9 O 0.15798 0.81627 0.58098 1.00000
  O10 O 0.76422 0.07201 0.68897 1.00000
  O11 O 0.91442 0.44479 0.66494 1.00000
  O12 O 0.55416 0.68066 0.81588 1.00000
  O13 O 0.41661 0.26163 0.92878 1.00000
  O14 O 0.93275 0.83699 0.92309 1.00000

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