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LiMnP2HO7

Alexandria ALEX

Alex-ID: agm006334863 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiMnP2HO7
Alex-ID
agm006334863
Elements
5
Sites
24
Space group
P-1 (#2)
Crystal system
triclinic
Volume
277.32
ų
Cell a
6.6664
Å
Cell b
6.6866
Å
Cell c
6.6976
Å
α angle
91.09
°
β angle
95.56
°
γ angle
110.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnP2HO7
Li
2.00 · 8.3%
Mn
2.00 · 8.3%
P
4.00 · 16.7%
H
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-2.4692
eV/atom
Corrected total energy
-178.9604
eV
Raw total energy
-165.7667
eV

Electronic Structure

Indirect band gap
3.8258
eV
Direct band gap
4.2822
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

ABCD2E7_97_spg2

Decomposition

LiMnP2HO7

Computed at

2024-04-22 10:50:16.251327

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: agm006334863).

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 agm006334863
data_agm006334863
_cell_length_a     6.66643
_cell_length_b     6.68657
_cell_length_c     6.69756
_cell_angle_alpha  91.08696
_cell_angle_beta   95.56237
_cell_angle_gamma  110.80089
_cell_volume       277.31609
_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 0.70833 0.86318 0.85213 1.00000
  Li2 Li 0.29167 0.13682 0.14787 1.00000
  Mn1 Mn 0.89739 0.28589 0.65000 1.00000
  Mn2 Mn 0.10261 0.71411 0.35000 1.00000
  P1 P 0.22834 0.77289 0.84572 1.00000
  P2 P 0.77166 0.22711 0.15428 1.00000
  P3 P 0.36147 0.18190 0.61843 1.00000
  P4 P 0.63853 0.81810 0.38157 1.00000
  H1 H 0.34208 0.50206 0.81907 1.00000
  H2 H 0.65792 0.49794 0.18093 1.00000
  O1 O 0.39965 0.66003 0.89022 1.00000
  O2 O 0.60035 0.33997 0.10978 1.00000
  O3 O 0.85513 0.17428 0.96445 1.00000
  O4 O 0.14487 0.82572 0.03555 1.00000
  O5 O 0.37984 0.99542 0.77045 1.00000
  O6 O 0.62016 0.00458 0.22955 1.00000
  O7 O 0.23077 0.29322 0.72551 1.00000
  O8 O 0.76923 0.70678 0.27449 1.00000
  O9 O 0.05499 0.64478 0.67913 1.00000
  O10 O 0.94501 0.35522 0.32087 1.00000
  O11 O 0.59339 0.32360 0.60984 1.00000
  O12 O 0.40661 0.67640 0.39016 1.00000
  O13 O 0.76138 0.93869 0.57835 1.00000
  O14 O 0.23862 0.06131 0.42165 1.00000
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