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Mn2Co(H3Ru)2

Alexandria ALEX

Alex-ID: agm006567148 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Co(H3Ru)2
Alex-ID
agm006567148
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.83
ų
Cell a
4.9076
Å
Cell b
4.9076
Å
Cell c
6.4393
Å
α angle
50.51
°
β angle
50.51
°
γ angle
47.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Co(H3Ru)2
Mn
2.00 · 18.2%
Co
1.00 · 9.1%
H
6.00 · 54.5%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1159
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-62.9269
eV
Raw total energy
-62.9269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
5.8998
Total magnetisation
7.5303
μB

Additional Information

Prototype ID

AB2C2D6_1074_spg2

Decomposition

Mn(H4Ru)2 MnCo3H4 Mn2H3Ru Ru

Computed at

2024-02-28 13:31:20.296419

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: agm006567148).

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 agm006567148
data_agm006567148
_cell_length_a     4.90759
_cell_length_b     4.90759
_cell_length_c     6.43934
_cell_angle_alpha  50.50556
_cell_angle_beta   50.50556
_cell_angle_gamma  47.11229
_cell_volume       81.83148
_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 0.69675 0.69675 0.71761 1.00000
  Mn2 Mn 0.30325 0.30325 0.28239 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  H1 H 0.64543 0.64543 0.04757 1.00000
  H2 H 0.14976 0.65680 0.40619 1.00000
  H3 H 0.34320 0.85024 0.59381 1.00000
  H4 H 0.85024 0.34320 0.59381 1.00000
  H5 H 0.65680 0.14976 0.40619 1.00000
  H6 H 0.35457 0.35457 0.95243 1.00000
  Ru1 Ru 0.89942 0.89942 0.91063 1.00000
  Ru2 Ru 0.10058 0.10058 0.08937 1.00000
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