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MnCo2H6Os

Alexandria ALEX

Alex-ID: agm007705272 · Space group: C2/c (#15)

Basic Information

Formula
MnCo2H6Os
Alex-ID
agm007705272
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
137.32
ų
Cell a
4.8373
Å
Cell b
4.8373
Å
Cell c
6.3114
Å
α angle
86.93
°
β angle
86.93
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo2H6Os
Mn
2.00 · 10.0%
Co
4.00 · 20.0%
H
12.00 · 60.0%
Os
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
0.1510
eV/atom
Corrected total energy
-105.1511
eV
Raw total energy
-105.1510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
11.2365
Total magnetisation
12.2447
μB

Additional Information

Prototype ID

ABC2D6_874_spg15

Decomposition

MnH2 MnCo3H4 Os H2

Computed at

2024-03-05 16:45:22.613951

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: agm007705272).

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 agm007705272
data_agm007705272
_cell_length_a     4.83726
_cell_length_b     4.83726
_cell_length_c     6.31135
_cell_angle_alpha  86.93360
_cell_angle_beta   86.93360
_cell_angle_gamma  110.93075
_cell_volume       137.31923
_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 0.79333 0.20667 0.25000 1.00000
  Mn2 Mn 0.20667 0.79333 0.75000 1.00000
  Co1 Co 0.04045 0.25585 0.59727 1.00000
  Co2 Co 0.74415 0.95955 0.90273 1.00000
  Co3 Co 0.95955 0.74415 0.40273 1.00000
  Co4 Co 0.25585 0.04045 0.09727 1.00000
  H1 H 0.38445 0.91310 0.35098 1.00000
  H2 H 0.08690 0.61555 0.14902 1.00000
  H3 H 0.61555 0.08690 0.64902 1.00000
  H4 H 0.91310 0.38445 0.85098 1.00000
  H5 H 0.15468 0.19756 0.34002 1.00000
  H6 H 0.80244 0.84532 0.15998 1.00000
  H7 H 0.84532 0.80244 0.65998 1.00000
  H8 H 0.19756 0.15468 0.84002 1.00000
  H9 H 0.54952 0.35047 0.06524 1.00000
  H10 H 0.64953 0.45048 0.43476 1.00000
  H11 H 0.45048 0.64953 0.93476 1.00000
  H12 H 0.35047 0.54952 0.56524 1.00000
  Os1 Os 0.40810 0.59190 0.25000 1.00000
  Os2 Os 0.59190 0.40810 0.75000 1.00000
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