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Mn2Co6H

Alexandria ALEX

Alex-ID: agm097803097 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn2Co6H
Alex-ID
agm097803097
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
89.21
ų
Cell a
3.5494
Å
Cell b
3.5494
Å
Cell c
7.0816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Co6H
Mn
2.00 · 22.2%
Co
6.00 · 66.7%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-63.9859
eV
Raw total energy
-63.9859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
10.2946
Total magnetisation
1.2939
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Mn2H Co

Computed at

2025-04-07 00:01:01

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: agm097803097).

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 agm097803097
data_agm097803097
_cell_length_a     3.54939
_cell_length_b     3.54939
_cell_length_c     7.08159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       89.21489
_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 0.50000 0.50000 0.75228 1.00000
  Mn2 Mn 0.50000 0.50000 0.24772 1.00000
  Co1 Co 0.00000 0.00000 0.75668 1.00000
  Co2 Co 0.00000 0.00000 0.24332 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Co4 Co 0.00000 0.50000 0.00000 1.00000
  Co5 Co 0.50000 0.00000 0.50000 1.00000
  Co6 Co 0.50000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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