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Li2CaMnH6

Alexandria ALEX

Alex-ID: agm004970569 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Li2CaMnH6
Alex-ID
agm004970569
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
168.47
ų
Cell a
4.8388
Å
Cell b
5.1906
Å
Cell c
6.7091
Å
α angle
90.00
°
β angle
88.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CaMnH6
Li
4.00 · 20.0%
Ca
2.00 · 10.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-0.3455
eV/atom
Corrected total energy
-75.7855
eV
Raw total energy
-75.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1729
eV
DOS at Fermi level
4.4640
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D6_751_spg14

Decomposition

LiMnH3 LiH Ca2MnH6

Computed at

2022-07-23 12:48:06.248462

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: agm004970569).

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 agm004970569
data_agm004970569
_cell_length_a     4.83879
_cell_length_b     5.19061
_cell_length_c     6.70912
_cell_angle_alpha  90.00000
_cell_angle_beta   88.72681
_cell_angle_gamma  90.00000
_cell_volume       168.46639
_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 0.00155 0.99465 0.28062 1.00000
  Li2 Li 0.50155 0.50535 0.78062 1.00000
  Li3 Li 0.99845 0.00535 0.71938 1.00000
  Li4 Li 0.49845 0.49465 0.21938 1.00000
  Ca1 Ca 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  H1 H 0.29774 0.63906 0.01115 1.00000
  H2 H 0.79774 0.86094 0.51115 1.00000
  H3 H 0.70226 0.36094 0.98885 1.00000
  H4 H 0.20226 0.13906 0.48885 1.00000
  H5 H 0.34944 0.79663 0.34453 1.00000
  H6 H 0.84944 0.70337 0.84453 1.00000
  H7 H 0.65056 0.20337 0.65547 1.00000
  H8 H 0.15056 0.29663 0.15547 1.00000
  H9 H 0.85388 0.67861 0.17991 1.00000
  H10 H 0.35388 0.82139 0.67991 1.00000
  H11 H 0.14612 0.32139 0.82009 1.00000
  H12 H 0.64612 0.17861 0.32009 1.00000
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