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MnH12Rh5

Alexandria ALEX

Alex-ID: agm006557465 · Space group: P1 (#1)

Basic Information

Formula
MnH12Rh5
Alex-ID
agm006557465
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.40
ų
Cell a
5.5289
Å
Cell b
4.6732
Å
Cell c
6.5065
Å
α angle
78.40
°
β angle
77.91
°
γ angle
56.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH12Rh5
Mn
1.00 · 5.6%
H
12.00 · 66.7%
Rh
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
-0.0399
eV/atom
Corrected total energy
-85.5210
eV
Raw total energy
-85.5210
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
5.1929
Total magnetisation
4.6043
μB

Additional Information

Prototype ID

AB5C12_27_spg2

Decomposition

MnH3Rh2 MnH2 H8Rh3

Computed at

2024-02-26 10:35:22

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: agm006557465).

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 agm006557465
data_agm006557465
_cell_length_a     5.52890
_cell_length_b     4.67320
_cell_length_c     6.50647
_cell_angle_alpha  78.39527
_cell_angle_beta   77.91200
_cell_angle_gamma  56.55361
_cell_volume       136.40318
_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 0.49948 0.00879 0.50247 1.00000
  H1 H 0.66801 0.69957 0.75436 1.00000
  H2 H 0.34588 0.31303 0.24613 1.00000
  H3 H 0.83879 0.31047 0.11226 1.00000
  H4 H 0.01122 0.60280 0.98024 1.00000
  H5 H 0.38215 0.23988 0.78220 1.00000
  H6 H 0.61778 0.79241 0.22992 1.00000
  H7 H 0.27862 0.70624 0.59605 1.00000
  H8 H 0.72975 0.31581 0.40835 1.00000
  H9 H 0.01903 0.18858 0.69551 1.00000
  H10 H 0.00000 0.82151 0.26317 1.00000
  H11 H 0.38046 0.81863 0.05030 1.00000
  H12 H 0.67420 0.17379 0.93986 1.00000
  Rh1 Rh 0.63271 0.35817 0.68488 1.00000
  Rh2 Rh 0.37007 0.66406 0.30921 1.00000
  Rh3 Rh 0.98144 0.45101 0.26818 1.00000
  Rh4 Rh 0.02950 0.55989 0.70531 1.00000
  Rh5 Rh 0.04091 0.97538 0.97161 1.00000
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