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Mn2H5Ru2

Alexandria ALEX

Alex-ID: agm007134161 · Space group: Imma (#74)

Basic Information

Formula
Mn2H5Ru2
Alex-ID
agm007134161
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
146.99
ų
Cell a
7.8197
Å
Cell b
7.8197
Å
Cell c
7.8197
Å
α angle
146.93
°
β angle
145.55
°
γ angle
48.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H5Ru2
Mn
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
0.0356
eV/atom
Corrected total energy
-105.5387
eV
Raw total energy
-105.5387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
5.3949
Total magnetisation
18.0601
μB

Additional Information

Prototype ID

A2B2C5_532_spg9

Decomposition

Mn(H4Ru)2 Mn2H3Ru Ru

Computed at

2024-03-05 12:33:55.351048

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: agm007134161).

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 agm007134161
data_agm007134161
_cell_length_a     7.81971
_cell_length_b     7.81971
_cell_length_c     7.81971
_cell_angle_alpha  146.92632
_cell_angle_beta   145.54685
_cell_angle_gamma  48.50471
_cell_volume       146.99490
_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 0.36223 0.36714 0.99509 1.00000
  Mn2 Mn 0.63777 0.63286 0.00491 1.00000
  Mn3 Mn 0.87205 0.86714 0.00491 1.00000
  Mn4 Mn 0.12795 0.13286 0.99509 1.00000
  H1 H 0.30166 0.80166 0.00000 1.00000
  H2 H 0.69834 0.69834 0.50000 1.00000
  H3 H 0.30166 0.30166 0.50000 1.00000
  H4 H 0.69834 0.19834 0.00000 1.00000
  H5 H 0.29556 0.87464 0.42092 1.00000
  H6 H 0.70444 0.12536 0.57908 1.00000
  H7 H 0.95372 0.37464 0.57908 1.00000
  H8 H 0.04628 0.62536 0.42092 1.00000
  H9 H 0.50000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
  Ru3 Ru 0.21000 0.75000 0.46000 1.00000
  Ru4 Ru 0.79000 0.25000 0.54000 1.00000
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