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HoMn(H4Rh)2

Alexandria ALEX

Alex-ID: agm007273655 · Space group: C2/m (#12)

Basic Information

Formula
HoMn(H4Rh)2
Alex-ID
agm007273655
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.75
ų
Cell a
4.5511
Å
Cell b
4.6666
Å
Cell c
5.9215
Å
α angle
89.78
°
β angle
67.45
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoMn(H4Rh)2
Ho
1.00 · 8.3%
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1124
eV/atom
Formation energy
-0.2783
eV/atom
Corrected total energy
-57.7087
eV
Raw total energy
-57.7087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
2.2007
Total magnetisation
3.8589
μB

Additional Information

Prototype ID

ABC2D8_328_spg12

Decomposition

MnH2 MnH3Rh2 Mn4H3 HoH6Rh

Computed at

2024-03-16 04:14:43.664755

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: agm007273655).

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 agm007273655
data_agm007273655
_cell_length_a     4.55114
_cell_length_b     4.66660
_cell_length_c     5.92151
_cell_angle_alpha  89.77831
_cell_angle_beta   67.45238
_cell_angle_gamma  60.80705
_cell_volume       98.74571
_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
  Ho1 Ho 0.00000 0.50000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.87325 0.07235 0.67112 1.00000
  H2 H 0.00794 0.64786 0.86159 1.00000
  H3 H 0.48290 0.64771 0.86148 1.00000
  H4 H 0.12675 0.92765 0.32888 1.00000
  H5 H 0.99206 0.35214 0.13841 1.00000
  H6 H 0.51710 0.35229 0.13852 1.00000
  H7 H 0.61725 0.92830 0.32837 1.00000
  H8 H 0.38275 0.07170 0.67163 1.00000
  Rh1 Rh 0.58068 0.70473 0.13392 1.00000
  Rh2 Rh 0.41932 0.29527 0.86608 1.00000
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