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LiCaMn5(HO5)2

Alexandria ALEX

Alex-ID: agm006279151 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LiCaMn5(HO5)2
Alex-ID
agm006279151
Elements
5
Sites
19
Space group
Cm (#8)
Crystal system
monoclinic
Volume
206.93
ų
Cell a
5.8645
Å
Cell b
5.8645
Å
Cell c
6.9081
Å
α angle
88.11
°
β angle
88.11
°
γ angle
60.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCaMn5(HO5)2
Li
1.00 · 5.3%
Ca
1.00 · 5.3%
Mn
5.00 · 26.3%
H
2.00 · 10.5%
O
10.00 · 52.6%

Energy & Stability

Energy above hull
0.2099
eV/atom
Formation energy
-1.8898
eV/atom
Corrected total energy
-141.7321
eV
Raw total energy
-126.3050
eV

Electronic Structure

Indirect band gap
0.6103
eV
Direct band gap
0.6103
eV
DOS at Fermi level
-0.1646
Total magnetisation
16.0058
μB

Additional Information

Prototype ID

ABC2D5E10_17_spg8

Decomposition

Mn2O3 CaMn2O4 Li2MnO3 Mn3O4 H2O

Computed at

2024-06-24 12:09:34.917487

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: agm006279151).

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 agm006279151
data_agm006279151
_cell_length_a     5.86454
_cell_length_b     5.86454
_cell_length_c     6.90811
_cell_angle_alpha  88.11297
_cell_angle_beta   88.11297
_cell_angle_gamma  60.64458
_cell_volume       206.93094
_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 0.18778 0.18778 0.31621 1.00000
  Ca1 Ca 0.83866 0.83866 0.58910 1.00000
  Mn1 Mn 0.49609 0.49609 0.27391 1.00000
  Mn2 Mn 0.51434 0.51434 0.69940 1.00000
  Mn3 Mn 0.00815 0.00815 0.98969 1.00000
  Mn4 Mn 0.50649 0.00766 0.98780 1.00000
  Mn5 Mn 0.00766 0.50649 0.98780 1.00000
  H1 H 0.73980 0.73980 0.27063 1.00000
  H2 H 0.25479 0.25479 0.69097 1.00000
  O1 O 0.31560 0.86681 0.14990 1.00000
  O2 O 0.86681 0.31560 0.14990 1.00000
  O3 O 0.69970 0.14896 0.82662 1.00000
  O4 O 0.14896 0.69970 0.82662 1.00000
  O5 O 0.33378 0.33378 0.13209 1.00000
  O6 O 0.68193 0.68193 0.83771 1.00000
  O7 O 0.63190 0.63190 0.46228 1.00000
  O8 O 0.37484 0.37484 0.51144 1.00000
  O9 O 0.81268 0.81268 0.16735 1.00000
  O10 O 0.19856 0.19856 0.81421 1.00000
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