Navigation

HEAS Data Platform · Materials Science Database

MnH3Ru

Alexandria ALEX

Alex-ID: agm007260190 · Space group: Cm (#8)

Basic Information

Formula
MnH3Ru
Alex-ID
agm007260190
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
79.55
ų
Cell a
5.4233
Å
Cell b
4.5958
Å
Cell c
4.3061
Å
α angle
104.81
°
β angle
79.81
°
γ angle
129.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH3Ru
Mn
2.00 · 20.0%
H
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
0.0528
eV/atom
Corrected total energy
-55.8010
eV
Raw total energy
-55.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.1082
Total magnetisation
8.0052
μB

Additional Information

Prototype ID

ABC3_188_spg1

Decomposition

Mn(H4Ru)2 Mn2H3Ru Ru

Computed at

2024-03-05 10:31:12.026515

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: agm007260190).

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 agm007260190
data_agm007260190
_cell_length_a     5.42326
_cell_length_b     4.59580
_cell_length_c     4.30611
_cell_angle_alpha  104.80687
_cell_angle_beta   79.81406
_cell_angle_gamma  129.93211
_cell_volume       79.55383
_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 0.01028 0.52657 0.68821 1.00000
  Mn2 Mn 0.52523 0.03147 0.17397 1.00000
  H1 H 0.84733 0.80211 0.21810 1.00000
  H2 H 0.02335 0.52379 0.17923 1.00000
  H3 H 0.48219 0.43554 0.85186 1.00000
  H4 H 0.00442 0.93246 0.69523 1.00000
  H5 H 0.51820 0.01968 0.67879 1.00000
  H6 H 0.34183 0.26604 0.35939 1.00000
  Ru1 Ru 0.12494 0.23094 0.07595 1.00000
  Ru2 Ru 0.62326 0.73038 0.57531 1.00000
Get direct link