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Mg2CoH4

Alexandria ALEX

Alex-ID: agm006540320 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2CoH4
Alex-ID
agm006540320
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
62.10
ų
Cell a
4.4513
Å
Cell b
4.4513
Å
Cell c
4.4513
Å
α angle
120.28
°
β angle
120.28
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2CoH4
Mg
2.00 · 28.6%
Co
1.00 · 14.3%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-0.2877
eV/atom
Corrected total energy
-25.2856
eV
Raw total energy
-25.2856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_486_spg139

Decomposition

MgCo2 Mg2CoH5 Mg

Computed at

2024-02-27 16:58:12.395687

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: agm006540320).

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 agm006540320
data_agm006540320
_cell_length_a     4.45130
_cell_length_b     4.45130
_cell_length_c     4.45130
_cell_angle_alpha  120.28025
_cell_angle_beta   120.28025
_cell_angle_gamma  89.51527
_cell_volume       62.09890
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.75372 0.24628 0.00000 1.00000
  H2 H 0.24628 0.75372 0.00000 1.00000
  H3 H 0.75372 0.75372 0.50745 1.00000
  H4 H 0.24628 0.24628 0.49255 1.00000
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