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HoSi(H2Rh)3

Alexandria ALEX

Alex-ID: agm006836282 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
HoSi(H2Rh)3
Alex-ID
agm006836282
Elements
4
Sites
11
Space group
R3m (#160)
Crystal system
trigonal
Volume
102.27
ų
Cell a
4.7161
Å
Cell b
4.7161
Å
Cell c
4.7161
Å
α angle
97.09
°
β angle
97.09
°
γ angle
97.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoSi(H2Rh)3
Ho
1.00 · 9.1%
Si
1.00 · 9.1%
H
6.00 · 54.5%
Rh
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-56.6230
eV
Raw total energy
-56.6230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8707
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_83_spg146

Decomposition

HoH6Rh SiRh2

Computed at

2024-03-05 19:16:57.768273

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: agm006836282).

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 agm006836282
data_agm006836282
_cell_length_a     4.71615
_cell_length_b     4.71615
_cell_length_c     4.71615
_cell_angle_alpha  97.09236
_cell_angle_beta   97.09236
_cell_angle_gamma  97.09236
_cell_volume       102.26764
_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 0.43058 0.43058 0.43058 1.00000
  Si1 Si 0.02434 0.02434 0.02434 1.00000
  H1 H 0.30500 0.93250 0.57887 1.00000
  H2 H 0.93250 0.57887 0.30500 1.00000
  H3 H 0.30500 0.57887 0.93250 1.00000
  H4 H 0.57887 0.93250 0.30500 1.00000
  H5 H 0.93250 0.30500 0.57887 1.00000
  H6 H 0.57887 0.30500 0.93250 1.00000
  Rh1 Rh 0.92208 0.92208 0.49505 1.00000
  Rh2 Rh 0.49505 0.92208 0.92208 1.00000
  Rh3 Rh 0.92208 0.49505 0.92208 1.00000
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