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Ca3MnH6

Alexandria ALEX

Alex-ID: agm003572151 · Space group: R-3 (#148)

Basic Information

Formula
Ca3MnH6
Alex-ID
agm003572151
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
237.99
ų
Cell a
6.2019
Å
Cell b
6.2019
Å
Cell c
6.2019
Å
α angle
92.24
°
β angle
92.24
°
γ angle
92.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3MnH6
Ca
6.00 · 30.0%
Mn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
-0.3583
eV/atom
Corrected total energy
-76.3941
eV
Raw total energy
-76.3941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5852
Total magnetisation
2.0692
μB

Additional Information

Prototype ID

AB3C6_17_spg148

Decomposition

Mn CaH2

Computed at

2022-03-29 08:10:14.581908

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: agm003572151).

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 agm003572151
data_agm003572151
_cell_length_a     6.20192
_cell_length_b     6.20192
_cell_length_c     6.20192
_cell_angle_alpha  92.24247
_cell_angle_beta   92.24247
_cell_angle_gamma  92.24247
_cell_volume       237.98713
_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 0.44794 0.92685 0.74690 1.00000
  Ca2 Ca 0.92685 0.74690 0.44794 1.00000
  Ca3 Ca 0.25310 0.55206 0.07315 1.00000
  Ca4 Ca 0.74690 0.44794 0.92685 1.00000
  Ca5 Ca 0.07315 0.25310 0.55206 1.00000
  Ca6 Ca 0.55206 0.07315 0.25310 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.25907 0.92957 0.06288 1.00000
  H2 H 0.07043 0.93712 0.74093 1.00000
  H3 H 0.56517 0.76179 0.44820 1.00000
  H4 H 0.93712 0.74093 0.07043 1.00000
  H5 H 0.44820 0.56517 0.76179 1.00000
  H6 H 0.23821 0.55180 0.43483 1.00000
  H7 H 0.76179 0.44820 0.56517 1.00000
  H8 H 0.55180 0.43483 0.23821 1.00000
  H9 H 0.06288 0.25907 0.92957 1.00000
  H10 H 0.43483 0.23821 0.55180 1.00000
  H11 H 0.92957 0.06288 0.25907 1.00000
  H12 H 0.74093 0.07043 0.93712 1.00000
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