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Mn4H8Rh

Alexandria ALEX

Alex-ID: agm097753346 · Space group: P1 (#1)

Basic Information

Formula
Mn4H8Rh
Alex-ID
agm097753346
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
95.92
ų
Cell a
4.8201
Å
Cell b
4.7274
Å
Cell c
5.2147
Å
α angle
121.62
°
β angle
95.69
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4H8Rh
Mn
4.00 · 30.8%
H
8.00 · 61.5%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
0.0123
eV/atom
Corrected total energy
-69.7872
eV
Raw total energy
-69.7872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.2620
Total magnetisation
12.2653
μB

Additional Information

Prototype ID

AB4C8_159_spg12

Decomposition

MnH3Rh2 MnH2 Mn4H3

Computed at

2025-06-16 01:28:12

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: agm097753346).

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 agm097753346
data_agm097753346
_cell_length_a     4.82014
_cell_length_b     4.72735
_cell_length_c     5.21466
_cell_angle_alpha  121.62494
_cell_angle_beta   95.69375
_cell_angle_gamma  101.85993
_cell_volume       95.91565
_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 0.02029 0.89320 0.98323 1.00000
  Mn2 Mn 0.56328 0.35283 0.42812 1.00000
  Mn3 Mn 0.47909 0.66686 0.10638 1.00000
  Mn4 Mn 0.99573 0.04311 0.55370 1.00000
  H1 H 0.81061 0.08111 0.28008 1.00000
  H2 H 0.64501 0.68192 0.82278 1.00000
  H3 H 0.76945 0.61161 0.28977 1.00000
  H4 H 0.87903 0.17163 0.89876 1.00000
  H5 H 0.25479 0.96563 0.31482 1.00000
  H6 H 0.13091 0.51067 0.84781 1.00000
  H7 H 0.32673 0.26509 0.09045 1.00000
  H8 H 0.12429 0.75853 0.62302 1.00000
  Rh1 Rh 0.50078 0.99780 0.76108 1.00000
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