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MgCo5H8

Alexandria ALEX

Alex-ID: agm007048151 · Space group: R3m (#160)

Basic Information

Formula
MgCo5H8
Alex-ID
agm007048151
Elements
3
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
95.76
ų
Cell a
5.0869
Å
Cell b
5.0869
Å
Cell c
5.0869
Å
α angle
61.28
°
β angle
61.28
°
γ angle
61.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo5H8
Mg
1.00 · 7.1%
Co
5.00 · 35.7%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
0.0287
eV/atom
Corrected total energy
-62.7302
eV
Raw total energy
-62.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6495
Total magnetisation
1.3773
μB

Additional Information

Prototype ID

AB5C8_422_spg160

Decomposition

Co3H2 CoH Mg3(CoH6)2

Computed at

2024-03-05 22:15:12.754095

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: agm007048151).

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 agm007048151
data_agm007048151
_cell_length_a     5.08687
_cell_length_b     5.08687
_cell_length_c     5.08687
_cell_angle_alpha  61.28102
_cell_angle_beta   61.28102
_cell_angle_gamma  61.28102
_cell_volume       95.75621
_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 0.65338 0.65338 0.65338 1.00000
  Co1 Co 0.40616 0.40616 0.40616 1.00000
  Co2 Co 0.01842 0.49637 0.01842 1.00000
  Co3 Co 0.49637 0.01842 0.01842 1.00000
  Co4 Co 0.01842 0.01842 0.49637 1.00000
  Co5 Co 0.00770 0.00770 0.00770 1.00000
  H1 H 0.64105 0.23460 0.64105 1.00000
  H2 H 0.23460 0.64105 0.64105 1.00000
  H3 H 0.64105 0.64105 0.23460 1.00000
  H4 H 0.87723 0.87723 0.87723 1.00000
  H5 H 0.22640 0.79493 0.22640 1.00000
  H6 H 0.79493 0.22640 0.22640 1.00000
  H7 H 0.22640 0.22640 0.79493 1.00000
  H8 H 0.25822 0.25822 0.25822 1.00000
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