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MnFe(CoH2)2

Alexandria ALEX

Alex-ID: agm004869972 · Space group: Imma (#74)

Basic Information

Formula
MnFe(CoH2)2
Alex-ID
agm004869972
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
104.01
ų
Cell a
5.2766
Å
Cell b
5.2766
Å
Cell c
5.2963
Å
α angle
120.12
°
β angle
120.12
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnFe(CoH2)2
Mn
2.00 · 12.5%
Fe
2.00 · 12.5%
Co
4.00 · 25.0%
H
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.0615
eV/atom
Corrected total energy
-90.6620
eV
Raw total energy
-90.6620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
9.3250
Total magnetisation
12.8065
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

FeH MnH2 MnCo3H4 Mn4H3

Computed at

2022-07-14 08:53:24.801088

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: agm004869972).

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 agm004869972
data_agm004869972
_cell_length_a     5.27655
_cell_length_b     5.27656
_cell_length_c     5.29630
_cell_angle_alpha  120.12401
_cell_angle_beta   120.12408
_cell_angle_gamma  89.85301
_cell_volume       104.01204
_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
  Mn1 Mn 0.00000 0.50000 0.00001 1.00000
  Mn2 Mn 1.00000 0.50000 0.49999 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.99999 0.00000 1.00000 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
  Co4 Co 0.50000 0.50000 1.00000 1.00000
  H1 H 0.25245 0.75136 0.00191 1.00000
  H2 H 0.74863 0.24755 0.49809 1.00000
  H3 H 0.25136 0.75244 0.50190 1.00000
  H4 H 0.74756 0.24864 0.99810 1.00000
  H5 H 0.74775 0.75223 0.00163 1.00000
  H6 H 0.74777 0.75225 0.49838 1.00000
  H7 H 0.25223 0.24776 0.50162 1.00000
  H8 H 0.25225 0.24777 0.99838 1.00000
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