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LiMnPHO5

Alexandria ALEX

Alex-ID: agm005240632 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnPHO5
Alex-ID
agm005240632
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
201.25
ų
Cell a
4.9965
Å
Cell b
5.7600
Å
Cell c
8.3104
Å
α angle
122.40
°
β angle
93.19
°
γ angle
91.19
°

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
0.8804
eV/atom
Formation energy
-1.4540
eV/atom
Corrected total energy
-115.2196
eV
Raw total energy
-104.8349
eV

Electronic Structure

Indirect band gap
2.0365
eV
Direct band gap
2.0473
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9999
μB

Additional Information

Prototype ID

ABCDE5_50_spg2

Decomposition

LiMnPHO5

Computed at

2023-05-07 16:00:41.012482

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: agm005240632).

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 agm005240632
data_agm005240632
_cell_length_a     4.99649
_cell_length_b     5.76004
_cell_length_c     8.31038
_cell_angle_alpha  122.40495
_cell_angle_beta   93.19116
_cell_angle_gamma  91.18654
_cell_volume       201.25342
_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 0.49867 0.67137 0.88790 1.00000
  Li2 Li 0.50133 0.32863 0.11210 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  P1 P 0.01977 0.64319 0.29726 1.00000
  P2 P 0.98023 0.35681 0.70274 1.00000
  H1 H 0.63280 0.95307 0.34155 1.00000
  H2 H 0.36720 0.04693 0.65845 1.00000
  O1 O 0.32630 0.88127 0.66382 1.00000
  O2 O 0.72131 0.62592 0.34862 1.00000
  O3 O 0.82136 0.61746 0.73312 1.00000
  O4 O 0.63873 0.01425 0.12817 1.00000
  O5 O 0.10833 0.51826 0.94704 1.00000
  O6 O 0.89167 0.48174 0.05296 1.00000
  O7 O 0.36127 0.98575 0.87183 1.00000
  O8 O 0.17864 0.38254 0.26688 1.00000
  O9 O 0.27869 0.37408 0.65138 1.00000
  O10 O 0.67370 0.11873 0.33618 1.00000
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