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MgFe(CoH4)2

Alexandria ALEX

Alex-ID: agm007235547 · Space group: C2/m (#12)

Basic Information

Formula
MgFe(CoH4)2
Alex-ID
agm007235547
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
79.85
ų
Cell a
4.6719
Å
Cell b
4.1884
Å
Cell c
6.2203
Å
α angle
131.57
°
β angle
80.47
°
γ angle
116.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgFe(CoH4)2
Mg
1.00 · 8.3%
Fe
1.00 · 8.3%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.0454
eV/atom
Corrected total energy
-50.7672
eV
Raw total energy
-50.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
3.5904
Total magnetisation
1.3094
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

Mg3(CoH6)2 FeCo3H4 Mg2FeH6 H2

Computed at

2024-03-16 03:55:24.583032

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: agm007235547).

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 agm007235547
data_agm007235547
_cell_length_a     4.67188
_cell_length_b     4.18836
_cell_length_c     6.22025
_cell_angle_alpha  131.57462
_cell_angle_beta   80.46866
_cell_angle_gamma  116.57779
_cell_volume       79.84806
_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 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.38438 0.78811 0.09659 1.00000
  Co2 Co 0.61562 0.21189 0.90341 1.00000
  H1 H 0.27778 0.19960 0.83763 1.00000
  H2 H 0.74809 0.82089 0.72653 1.00000
  H3 H 0.27690 0.75526 0.83551 1.00000
  H4 H 0.72222 0.80040 0.16237 1.00000
  H5 H 0.25191 0.17911 0.27347 1.00000
  H6 H 0.72310 0.24474 0.16449 1.00000
  H7 H 0.24760 0.61482 0.27398 1.00000
  H8 H 0.75240 0.38518 0.72602 1.00000
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