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Mn2Co5H12

Alexandria ALEX

Alex-ID: agm006350656 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Co5H12
Alex-ID
agm006350656
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.70
ų
Cell a
5.3135
Å
Cell b
5.3135
Å
Cell c
5.3279
Å
α angle
73.51
°
β angle
73.51
°
γ angle
54.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Co5H12
Mn
2.00 · 10.5%
Co
5.00 · 26.3%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
0.0792
eV/atom
Corrected total energy
-91.3296
eV
Raw total energy
-91.3296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
12.0433
Total magnetisation
8.9509
μB

Additional Information

Prototype ID

A2B5C12_31_spg12

Decomposition

MnCo3H4 H2 MnH2

Computed at

2024-02-23 12:06:58

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: agm006350656).

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 agm006350656
data_agm006350656
_cell_length_a     5.31351
_cell_length_b     5.31351
_cell_length_c     5.32787
_cell_angle_alpha  73.50990
_cell_angle_beta   73.50990
_cell_angle_gamma  54.24598
_cell_volume       115.69927
_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 0.24890 0.75110 0.50000 1.00000
  Mn2 Mn 0.75110 0.24890 0.50000 1.00000
  Co1 Co 0.71416 0.71416 0.12945 1.00000
  Co2 Co 0.70373 0.70373 0.66356 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Co4 Co 0.29627 0.29627 0.33644 1.00000
  Co5 Co 0.28584 0.28584 0.87055 1.00000
  H1 H 0.05348 0.05348 0.67734 1.00000
  H2 H 0.90143 0.48702 0.39371 1.00000
  H3 H 0.48702 0.90143 0.39371 1.00000
  H4 H 0.88768 0.40435 0.94799 1.00000
  H5 H 0.40435 0.88768 0.94799 1.00000
  H6 H 0.49701 0.49701 0.26249 1.00000
  H7 H 0.50299 0.50299 0.73751 1.00000
  H8 H 0.11232 0.59565 0.05201 1.00000
  H9 H 0.59565 0.11232 0.05201 1.00000
  H10 H 0.09857 0.51298 0.60629 1.00000
  H11 H 0.51298 0.09857 0.60629 1.00000
  H12 H 0.94652 0.94652 0.32266 1.00000
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