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Ca(MnH2)6

Alexandria ALEX

Alex-ID: agm007346533 · Space group: R-3 (#148)

Basic Information

Formula
Ca(MnH2)6
Alex-ID
agm007346533
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
146.76
ų
Cell a
5.6153
Å
Cell b
5.6153
Å
Cell c
5.6153
Å
α angle
107.17
°
β angle
107.17
°
γ angle
107.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(MnH2)6
Ca
1.00 · 5.3%
Mn
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1309
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-97.1904
eV
Raw total energy
-97.1904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
7.3571
Total magnetisation
10.7334
μB

Additional Information

Prototype ID

AB6C12_410_spg2

Decomposition

MnH2 Ca2MnH6 Mn4H3

Computed at

2024-02-08 08:23:19

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: agm007346533).

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 agm007346533
data_agm007346533
_cell_length_a     5.61533
_cell_length_b     5.61533
_cell_length_c     5.61533
_cell_angle_alpha  107.17133
_cell_angle_beta   107.17133
_cell_angle_gamma  107.17133
_cell_volume       146.76416
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.57606 0.19679 0.73087 1.00000
  Mn2 Mn 0.80321 0.26913 0.42394 1.00000
  Mn3 Mn 0.26913 0.42394 0.80321 1.00000
  Mn4 Mn 0.42394 0.80321 0.26913 1.00000
  Mn5 Mn 0.19679 0.73087 0.57606 1.00000
  Mn6 Mn 0.73087 0.57606 0.19679 1.00000
  H1 H 0.62187 0.54002 0.85838 1.00000
  H2 H 0.54002 0.85838 0.62187 1.00000
  H3 H 0.85838 0.62187 0.54002 1.00000
  H4 H 0.37813 0.45998 0.14162 1.00000
  H5 H 0.45998 0.14162 0.37813 1.00000
  H6 H 0.14162 0.37813 0.45998 1.00000
  H7 H 0.28393 0.75696 0.92029 1.00000
  H8 H 0.07971 0.71607 0.24304 1.00000
  H9 H 0.24304 0.07971 0.71607 1.00000
  H10 H 0.71607 0.24304 0.07971 1.00000
  H11 H 0.92029 0.28393 0.75696 1.00000
  H12 H 0.75696 0.92029 0.28393 1.00000
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