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Mn3H9Rh2

Alexandria ALEX

Alex-ID: agm006201752 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn3H9Rh2
Alex-ID
agm006201752
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
109.94
ų
Cell a
4.6466
Å
Cell b
4.6466
Å
Cell c
5.8796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3H9Rh2
Rh
2.00 · 14.3%
Mn
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-71.4631
eV
Raw total energy
-71.4631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1187
Total magnetisation
12.8120
μB

Additional Information

Prototype ID

A2B3C9_196_spg12

Decomposition

MnH3Rh2 MnH2 H8Rh3

Computed at

2024-02-02 02:38:08

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: agm006201752).

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 agm006201752
data_agm006201752
_cell_length_a     4.64664
_cell_length_b     4.64664
_cell_length_c     5.87962
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99993
_cell_angle_gamma  119.99993
_cell_volume       109.94068
_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
  Rh1 Rh 0.33333 0.66667 0.80033 1.00000
  Rh2 Rh 0.66667 0.33333 0.19967 1.00000
  Mn1 Mn 0.33333 0.66667 0.33269 1.00000
  Mn2 Mn 0.00000 0.00000 0.00000 1.00000
  Mn3 Mn 0.66667 0.33333 0.66731 1.00000
  H1 H 0.84537 0.69073 0.34290 1.00000
  H2 H 0.84537 0.15463 0.34290 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.15463 0.84537 0.65710 1.00000
  H5 H 0.69073 0.84537 0.65710 1.00000
  H6 H 0.30927 0.15463 0.34290 1.00000
  H7 H 0.15463 0.30927 0.65710 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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