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MnCo2H3

Alexandria ALEX

Alex-ID: agm003411368 · Space group: P6/mmm (#191)

Basic Information

Formula
MnCo2H3
Alex-ID
agm003411368
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
81.95
ų
Cell a
5.2549
Å
Cell b
4.2434
Å
Cell c
4.2434
Å
α angle
60.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo2H3
Mn
2.00 · 16.7%
Co
4.00 · 33.3%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.0182
eV/atom
Corrected total energy
-66.4909
eV
Raw total energy
-66.4909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0532
eV
DOS at Fermi level
5.4712
Total magnetisation
10.2252
μB

Additional Information

Prototype ID

AB2C3_1010_spg191

Decomposition

MnCo3H4 Mn4H3 MnH2

Computed at

2022-02-13 07:44:33.417315

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: agm003411368).

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 agm003411368
data_agm003411368
_cell_length_a     5.25486
_cell_length_b     4.24338
_cell_length_c     4.24338
_cell_angle_alpha  60.00258
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.94589
_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 0.75000 0.50010 0.49990 1.00000
  Mn2 Mn 0.25000 0.49990 0.50010 1.00000
  Co1 Co 0.00000 0.83333 0.83333 1.00000
  Co2 Co 0.50000 0.83333 0.83333 1.00000
  Co3 Co 0.00000 0.16667 0.16667 1.00000
  Co4 Co 0.50000 0.16667 0.16667 1.00000
  H1 H 0.25000 0.99781 0.00219 1.00000
  H2 H 0.25000 0.49975 0.99869 1.00000
  H3 H 0.75000 0.99869 0.49975 1.00000
  H4 H 0.25000 0.00131 0.50025 1.00000
  H5 H 0.75000 0.50025 0.00131 1.00000
  H6 H 0.75000 0.00219 0.99781 1.00000
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