Navigation

HEAS Data Platform · Materials Science Database

MnH2Rh

Alexandria ALEX

Alex-ID: agm006759747 · Space group: C2/m (#12)

Basic Information

Formula
MnH2Rh
Alex-ID
agm006759747
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.69
ų
Cell a
4.8738
Å
Cell b
4.8738
Å
Cell c
8.3474
Å
α angle
68.70
°
β angle
68.70
°
γ angle
34.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH2Rh
Mn
3.00 · 25.0%
H
6.00 · 50.0%
Rh
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.0570
eV/atom
Corrected total energy
-69.6858
eV
Raw total energy
-69.6858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.5501
Total magnetisation
11.1756
μB

Additional Information

Prototype ID

ABC2_10955_spg12

Decomposition

MnH3Rh2 MnH2 Mn4H3

Computed at

2024-03-05 08:08:25.430521

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: agm006759747).

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 agm006759747
data_agm006759747
_cell_length_a     4.87379
_cell_length_b     4.87379
_cell_length_c     8.34741
_cell_angle_alpha  68.70024
_cell_angle_beta   68.70024
_cell_angle_gamma  34.43101
_cell_volume       103.68874
_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 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.16483 0.16483 0.17581 1.00000
  Mn3 Mn 0.83517 0.83517 0.82419 1.00000
  H1 H 0.67195 0.67195 0.30090 1.00000
  H2 H 0.32557 0.32557 0.96190 1.00000
  H3 H 0.32805 0.32805 0.69910 1.00000
  H4 H 0.03189 0.03189 0.85677 1.00000
  H5 H 0.96811 0.96811 0.14323 1.00000
  H6 H 0.67443 0.67443 0.03810 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.16331 0.16331 0.64264 1.00000
  Rh3 Rh 0.83669 0.83669 0.35736 1.00000
Get direct link