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Ho5ThRh4

Alexandria ALEX

Alex-ID: agm003657930 · Space group: Immm (#71)

Basic Information

Formula
Ho5ThRh4
Alex-ID
agm003657930
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
256.42
ų
Cell a
4.1718
Å
Cell b
7.4653
Å
Cell c
9.2753
Å
α angle
113.69
°
β angle
103.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5ThRh4
Ho
5.00 · 50.0%
Th
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.7010
eV/atom
Corrected total energy
-66.7307
eV
Raw total energy
-66.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1144
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_185_spg12

Decomposition

Ho5Rh3 ThRh

Computed at

2022-04-07 21:44:09.000117

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: agm003657930).

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 agm003657930
data_agm003657930
_cell_length_a     4.17181
_cell_length_b     7.46525
_cell_length_c     9.27525
_cell_angle_alpha  113.69250
_cell_angle_beta   102.99637
_cell_angle_gamma  90.00000
_cell_volume       256.41698
_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 0.83373 0.58989 0.66746 1.00000
  Ho2 Ho 0.83390 0.07962 0.66781 1.00000
  Ho3 Ho 0.16610 0.92038 0.33219 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
  Ho5 Ho 0.16627 0.41011 0.33254 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.30384 0.80452 0.60768 1.00000
  Rh2 Rh 0.99983 0.74260 0.99966 1.00000
  Rh3 Rh 0.69616 0.19548 0.39232 1.00000
  Rh4 Rh 0.00017 0.25740 0.00034 1.00000
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