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Mn(H4Rh)2

Alexandria ALEX

Alex-ID: agm006458379 · Space group: C2/m (#12)

Basic Information

Formula
Mn(H4Rh)2
Alex-ID
agm006458379
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.81
ų
Cell a
7.0889
Å
Cell b
7.0889
Å
Cell c
4.2844
Å
α angle
74.54
°
β angle
74.54
°
γ angle
22.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(H4Rh)2
Mn
1.00 · 9.1%
H
8.00 · 72.7%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1680
eV/atom
Formation energy
0.0769
eV/atom
Corrected total energy
-48.9450
eV
Raw total energy
-48.9450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
2.9972
Total magnetisation
2.8038
μB

Additional Information

Prototype ID

AB2C8_151_spg12

Decomposition

MnH2 H8Rh3 H2

Computed at

2024-02-29 18:41:59.066407

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: agm006458379).

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 agm006458379
data_agm006458379
_cell_length_a     7.08895
_cell_length_b     7.08895
_cell_length_c     4.28444
_cell_angle_alpha  74.53758
_cell_angle_beta   74.53758
_cell_angle_gamma  22.35684
_cell_volume       78.81472
_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 0.00000 1.00000
  H1 H 0.37856 0.37856 0.32568 1.00000
  H2 H 0.62261 0.62261 0.10854 1.00000
  H3 H 0.70589 0.70589 0.31473 1.00000
  H4 H 0.99938 0.99938 0.74452 1.00000
  H5 H 0.29411 0.29411 0.68527 1.00000
  H6 H 0.37739 0.37739 0.89146 1.00000
  H7 H 0.62144 0.62144 0.67432 1.00000
  H8 H 0.00062 0.00062 0.25548 1.00000
  Rh1 Rh 0.88119 0.88119 0.60547 1.00000
  Rh2 Rh 0.11881 0.11881 0.39453 1.00000
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