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MgCo3H8

Alexandria ALEX

Alex-ID: agm007558331 · Space group: C2/m (#12)

Basic Information

Formula
MgCo3H8
Alex-ID
agm007558331
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.47
ų
Cell a
4.1374
Å
Cell b
4.7388
Å
Cell c
4.9506
Å
α angle
86.42
°
β angle
114.78
°
γ angle
115.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCo3H8
Mg
1.00 · 8.3%
Co
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.0895
eV/atom
Corrected total energy
-49.9577
eV
Raw total energy
-49.9577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_743_spg12

Decomposition

CoH Mg3(CoH6)2 H2

Computed at

2024-03-05 22:14:11.081275

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: agm007558331).

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 agm007558331
data_agm007558331
_cell_length_a     4.13737
_cell_length_b     4.73883
_cell_length_c     4.95060
_cell_angle_alpha  86.41661
_cell_angle_beta   114.77502
_cell_angle_gamma  115.81646
_cell_volume       78.47380
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.24015 0.60232 0.87877 1.00000
  Co3 Co 0.75985 0.39768 0.12123 1.00000
  H1 H 0.93332 0.15285 0.26090 1.00000
  H2 H 0.82913 0.28418 0.83481 1.00000
  H3 H 0.28968 0.28437 0.83452 1.00000
  H4 H 0.71032 0.71563 0.16548 1.00000
  H5 H 0.17087 0.71582 0.16519 1.00000
  H6 H 0.48091 0.15288 0.26031 1.00000
  H7 H 0.51909 0.84712 0.73969 1.00000
  H8 H 0.06668 0.84715 0.73910 1.00000
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