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MnCo(H2Ru)2

Alexandria ALEX

Alex-ID: agm007484338 · Space group: Imm2 (#44)

Basic Information

Formula
MnCo(H2Ru)2
Alex-ID
agm007484338
Elements
4
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
61.18
ų
Cell a
5.4929
Å
Cell b
5.4929
Å
Cell c
2.7801
Å
α angle
75.27
°
β angle
75.27
°
γ angle
121.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCo(H2Ru)2
Mn
1.00 · 12.5%
Co
1.00 · 12.5%
H
4.00 · 50.0%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1555
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-47.0300
eV
Raw total energy
-47.0300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
5.6979
Total magnetisation
3.6263
μB

Additional Information

Prototype ID

ABC2D4_493_spg1

Decomposition

Mn(H4Ru)2 MnCo3H4 Mn2H3Ru Ru

Computed at

2024-06-24 12:02:35.535776

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: agm007484338).

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 agm007484338
data_agm007484338
_cell_length_a     5.49294
_cell_length_b     5.49294
_cell_length_c     2.78006
_cell_angle_alpha  75.27278
_cell_angle_beta   75.27278
_cell_angle_gamma  121.39960
_cell_volume       61.17903
_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 0.48229 0.51771 0.00000 1.00000
  Co1 Co 0.26771 0.73229 0.50000 1.00000
  H1 H 0.88227 0.59270 0.75437 1.00000
  H2 H 0.14343 0.35350 0.75215 1.00000
  H3 H 0.64650 0.85657 0.24785 1.00000
  H4 H 0.40730 0.11773 0.24563 1.00000
  Ru1 Ru 0.03910 0.96090 0.00000 1.00000
  Ru2 Ru 0.74440 0.25560 0.50000 1.00000
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