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LiMnVP2(HO5)2

Alexandria ALEX

Alex-ID: agm005287136 · Space group: P1 (#1)

Basic Information

Formula
LiMnVP2(HO5)2
Alex-ID
agm005287136
Elements
6
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
204.68
ų
Cell a
5.5229
Å
Cell b
5.5229
Å
Cell c
7.1766
Å
α angle
91.89
°
β angle
87.25
°
γ angle
110.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiMnVP2(HO5)2
Li
1.00 · 5.9%
Mn
1.00 · 5.9%
V
1.00 · 5.9%
P
2.00 · 11.8%
H
2.00 · 11.8%
O
10.00 · 58.8%

Energy & Stability

Energy above hull
0.7101
eV/atom
Formation energy
-1.6660
eV/atom
Corrected total energy
-115.4046
eV
Raw total energy
-105.0189
eV

Electronic Structure

Indirect band gap
1.2060
eV
Direct band gap
1.2531
eV
DOS at Fermi level
-0.0031
Total magnetisation
6.9833
μB

Additional Information

Prototype ID

ABCD2E2F10_17_spg1

Decomposition

LiVPO5 MnPH2O5

Computed at

2023-05-07 14:35:11.668695

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: agm005287136).

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 agm005287136
data_agm005287136
_cell_length_a     5.52291
_cell_length_b     5.52285
_cell_length_c     7.17661
_cell_angle_alpha  91.88688
_cell_angle_beta   87.25180
_cell_angle_gamma  110.56720
_cell_volume       204.68364
_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 0.60871 0.41357 0.03487 1.00000
  Mn1 Mn 0.96578 0.04555 0.89252 1.00000
  V1 V 0.58383 0.52030 0.51423 1.00000
  P1 P 0.10364 0.45629 0.26484 1.00000
  P2 P 0.02000 0.45745 0.67925 1.00000
  H1 H 0.19053 0.72610 0.26681 1.00000
  H2 H 0.38534 0.96333 0.63832 1.00000
  O1 O 0.41359 0.15167 0.66244 1.00000
  O2 O 0.90561 0.37961 0.44911 1.00000
  O3 O 0.85730 0.63867 0.72704 1.00000
  O4 O 0.62839 0.87804 0.23086 1.00000
  O5 O 0.68219 0.78444 0.05268 1.00000
  O6 O 0.94724 0.35286 0.09363 1.00000
  O7 O 0.36718 0.15917 0.86721 1.00000
  O8 O 0.32806 0.35975 0.29405 1.00000
  O9 O 0.30938 0.63968 0.63966 1.00000
  O10 O 0.77671 0.79988 0.36796 1.00000
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