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LiMnPCO7

Alexandria ALEX

Alex-ID: agm005228897 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnPCO7
Alex-ID
agm005228897
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
283.06
ų
Cell a
5.0620
Å
Cell b
6.1674
Å
Cell c
9.1904
Å
α angle
92.99
°
β angle
97.52
°
γ angle
94.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnPCO7
Li
2.00 · 9.1%
Mn
2.00 · 9.1%
P
2.00 · 9.1%
C
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-2.1956
eV/atom
Corrected total energy
-169.1528
eV
Raw total energy
-155.9590
eV

Electronic Structure

Indirect band gap
1.1844
eV
Direct band gap
1.2295
eV
DOS at Fermi level
-0.0066
Total magnetisation
5.9027
μB

Additional Information

Prototype ID

ABCDE7_48_spg2

Decomposition

MnPO4 MnO2 LiO8 Li3PO4 CO2

Computed at

2023-05-09 03:06:41.602490

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: agm005228897).

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 agm005228897
data_agm005228897
_cell_length_a     5.06204
_cell_length_b     6.16743
_cell_length_c     9.19036
_cell_angle_alpha  92.98693
_cell_angle_beta   97.52114
_cell_angle_gamma  94.38732
_cell_volume       283.05829
_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 0.77951 0.98872 0.19419 1.00000
  Li2 Li 0.22049 0.01128 0.80581 1.00000
  Mn1 Mn 0.19125 0.73907 0.34663 1.00000
  Mn2 Mn 0.80875 0.26093 0.65337 1.00000
  P1 P 0.26108 0.25845 0.43341 1.00000
  P2 P 0.73892 0.74155 0.56659 1.00000
  C1 C 0.23346 0.78804 0.09021 1.00000
  C2 C 0.76654 0.21196 0.90979 1.00000
  O1 O 0.74485 0.18125 0.03906 1.00000
  O2 O 0.00548 0.73592 0.14179 1.00000
  O3 O 0.43520 0.80445 0.19950 1.00000
  O4 O 0.11472 0.04783 0.34932 1.00000
  O5 O 0.23095 0.43616 0.32010 1.00000
  O6 O 0.56208 0.22443 0.47401 1.00000
  O7 O 0.86026 0.68264 0.42607 1.00000
  O8 O 0.13974 0.31736 0.57393 1.00000
  O9 O 0.43792 0.77557 0.52599 1.00000
  O10 O 0.76905 0.56384 0.67990 1.00000
  O11 O 0.88528 0.95217 0.65068 1.00000
  O12 O 0.56480 0.19555 0.80050 1.00000
  O13 O 0.99452 0.26408 0.85821 1.00000
  O14 O 0.25515 0.81875 0.96094 1.00000
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