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Mg4(CoH)3

Alexandria ALEX

Alex-ID: agm006358149 · Space group: Imm2 (#44)

Basic Information

Formula
Mg4(CoH)3
Alex-ID
agm006358149
Elements
3
Sites
10
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
117.14
ų
Cell a
5.3393
Å
Cell b
5.3393
Å
Cell c
5.3393
Å
α angle
110.18
°
β angle
109.86
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4(CoH)3
Mg
4.00 · 40.0%
Co
3.00 · 30.0%
H
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1809
eV/atom
Formation energy
0.0051
eV/atom
Corrected total energy
-37.4175
eV
Raw total energy
-37.4175
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.9145
Total magnetisation
1.4468
μB

Additional Information

Prototype ID

A3B3C4_36_spg44

Decomposition

MgCo2 Mg2CoH5 Mg

Computed at

2024-02-24 09:27:44

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: agm006358149).

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 agm006358149
data_agm006358149
_cell_length_a     5.33934
_cell_length_b     5.33934
_cell_length_c     5.33934
_cell_angle_alpha  110.17555
_cell_angle_beta   109.85544
_cell_angle_gamma  108.38824
_cell_volume       117.14448
_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 0.08736 0.58609 0.99941 1.00000
  Mg2 Mg 0.58668 0.58609 0.49873 1.00000
  Mg3 Mg 0.58668 0.08795 0.00059 1.00000
  Mg4 Mg 0.08736 0.08795 0.50127 1.00000
  Co1 Co 0.09230 0.09230 0.00000 1.00000
  Co2 Co 0.08825 0.58825 0.50000 1.00000
  Co3 Co 0.58424 0.08424 0.50000 1.00000
  H1 H 0.59076 0.34454 0.75378 1.00000
  H2 H 0.59076 0.83698 0.24622 1.00000
  H3 H 0.33990 0.33990 0.00000 1.00000
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