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Mg(CoH3)2

Alexandria ALEX

Alex-ID: agm006451636 · Space group: R-3m (#166)

Basic Information

Formula
Mg(CoH3)2
Alex-ID
agm006451636
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
71.74
ų
Cell a
5.2667
Å
Cell b
5.2667
Å
Cell c
5.2667
Å
α angle
47.13
°
β angle
47.13
°
γ angle
47.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(CoH3)2
Mg
1.00 · 11.1%
Co
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3436
eV/atom
Formation energy
0.1455
eV/atom
Corrected total energy
-33.9707
eV
Raw total energy
-33.9706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
5.1302
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB2C6_716_spg12

Decomposition

CoH Mg3(CoH6)2 H2

Computed at

2024-02-28 13:11:29.527083

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: agm006451636).

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 agm006451636
data_agm006451636
_cell_length_a     5.26670
_cell_length_b     5.26670
_cell_length_c     5.26670
_cell_angle_alpha  47.12647
_cell_angle_beta   47.12647
_cell_angle_gamma  47.12647
_cell_volume       71.74191
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.82619 0.82619 0.82619 1.00000
  Co2 Co 0.17381 0.17381 0.17381 1.00000
  H1 H 0.28644 0.28644 0.76609 1.00000
  H2 H 0.28644 0.76609 0.28644 1.00000
  H3 H 0.23391 0.71356 0.71356 1.00000
  H4 H 0.71356 0.71356 0.23391 1.00000
  H5 H 0.71356 0.23391 0.71356 1.00000
  H6 H 0.76609 0.28644 0.28644 1.00000
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