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LiMnPHO5

Alexandria ALEX

Alex-ID: agm005248087 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnPHO5
Alex-ID
agm005248087
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.15
ų
Cell a
5.9086
Å
Cell b
5.1538
Å
Cell c
7.1031
Å
α angle
101.14
°
β angle
85.72
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnPHO5
Li
2.00 · 11.1%
Mn
2.00 · 11.1%
P
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.4691
eV/atom
Formation energy
-1.8653
eV/atom
Corrected total energy
-122.6231
eV
Raw total energy
-112.2385
eV

Electronic Structure

Indirect band gap
2.0464
eV
Direct band gap
2.3214
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCDE5_51_spg2

Decomposition

LiMnPHO5

Computed at

2023-05-07 15:49:34.897088

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: agm005248087).

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 agm005248087
data_agm005248087
_cell_length_a     5.90864
_cell_length_b     5.15377
_cell_length_c     7.10313
_cell_angle_alpha  101.14481
_cell_angle_beta   85.72002
_cell_angle_gamma  106.78144
_cell_volume       203.14512
_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 0.46344 0.00187 0.67108 1.00000
  Li2 Li 0.53656 0.99813 0.32892 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.38204 0.53612 0.89728 1.00000
  P2 P 0.61796 0.46388 0.10272 1.00000
  H1 H 0.20883 0.61907 0.39708 1.00000
  H2 H 0.79117 0.38093 0.60292 1.00000
  O1 O 0.82057 0.72086 0.74698 1.00000
  O2 O 0.74241 0.18595 0.53943 1.00000
  O3 O 0.56613 0.71476 0.75449 1.00000
  O4 O 0.74510 0.75612 0.20597 1.00000
  O5 O 0.76697 0.27415 0.02223 1.00000
  O6 O 0.23303 0.72585 0.97777 1.00000
  O7 O 0.25490 0.24388 0.79403 1.00000
  O8 O 0.43387 0.28524 0.24551 1.00000
  O9 O 0.25759 0.81405 0.46057 1.00000
  O10 O 0.17943 0.27914 0.25302 1.00000
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