Navigation

HEAS Data Platform · Materials Science Database

Mg3Co3H2

Alexandria ALEX

Alex-ID: agm006455259 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Mg3Co3H2
Alex-ID
agm006455259
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
88.83
ų
Cell a
6.9528
Å
Cell b
6.9528
Å
Cell c
3.0999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Co3H2
Mg
3.00 · 37.5%
Co
3.00 · 37.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-32.4255
eV
Raw total energy
-32.4255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
6.9163
Total magnetisation
0.3609
μB

Additional Information

Prototype ID

A2B3C3_15_spg12

Decomposition

MgCo2 Mg2CoH5 Mg

Computed at

2024-02-27 00:01:27

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: agm006455259).

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 agm006455259
data_agm006455259
_cell_length_a     6.95279
_cell_length_b     6.95279
_cell_length_c     3.09993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.64781
_cell_volume       88.82602
_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 0.16174 0.83826 0.00000 1.00000
  Mg2 Mg 0.83826 0.16174 0.00000 1.00000
  Mg3 Mg 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.66276 0.33724 0.50000 1.00000
  Co2 Co 0.33724 0.66276 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.68725 0.31275 0.00000 1.00000
  H2 H 0.31275 0.68725 0.00000 1.00000
Get direct link