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MnH4Ru2Rh

Alexandria ALEX

Alex-ID: agm007450146 · Space group: P2/m (#10)

Basic Information

Formula
MnH4Ru2Rh
Alex-ID
agm007450146
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
64.62
ų
Cell a
2.8571
Å
Cell b
4.9042
Å
Cell c
4.8834
Å
α angle
109.19
°
β angle
89.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH4Ru2Rh
Mn
1.00 · 12.5%
H
4.00 · 50.0%
Ru
2.00 · 25.0%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.0319
eV/atom
Corrected total energy
-48.2867
eV
Raw total energy
-48.2867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.3428
Total magnetisation
4.1045
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

MnH3Rh2 Mn2H3Ru H8Rh3 Ru

Computed at

2024-03-15 17:56:41.923456

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: agm007450146).

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 agm007450146
data_agm007450146
_cell_length_a     2.85712
_cell_length_b     4.90417
_cell_length_c     4.88341
_cell_angle_alpha  109.18860
_cell_angle_beta   89.96951
_cell_angle_gamma  89.99585
_cell_volume       64.62387
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.00020 0.74421 0.22324 1.00000
  H2 H 0.99980 0.25579 0.77676 1.00000
  H3 H 0.50001 0.24318 0.22784 1.00000
  H4 H 0.49999 0.75682 0.77216 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
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