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Ho5MgRh6

Alexandria ALEX

Alex-ID: agm032869739 · Space group: Cmmm (#65)

Basic Information

Formula
Ho5MgRh6
Alex-ID
agm032869739
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
228.78
ų
Cell a
7.5622
Å
Cell b
7.5622
Å
Cell c
6.6550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho5MgRh6
Ho
5.00 · 41.7%
Mg
1.00 · 8.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.8494
eV/atom
Corrected total energy
-78.7892
eV
Raw total energy
-78.7892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6065
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_89_spg12

Decomposition

Ho4MgRh5 HoRh

Computed at

2024-11-10 09:48:57.090706

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: agm032869739).

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 agm032869739
data_agm032869739
_cell_length_a     7.56223
_cell_length_b     7.56223
_cell_length_c     6.65495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.04907
_cell_volume       228.77758
_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 0.33356 0.66644 0.00000 1.00000
  Ho2 Ho 0.66644 0.33356 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.66106 0.33894 0.50000 1.00000
  Ho5 Ho 0.33894 0.66106 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.83372 0.16628 0.74755 1.00000
  Rh2 Rh 0.50000 0.50000 0.24947 1.00000
  Rh3 Rh 0.16628 0.83372 0.25245 1.00000
  Rh4 Rh 0.16628 0.83372 0.74755 1.00000
  Rh5 Rh 0.50000 0.50000 0.75053 1.00000
  Rh6 Rh 0.83372 0.16628 0.25245 1.00000
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