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Ho6Rh2AuSe3

Alexandria ALEX

Alex-ID: agm004636655 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Rh2AuSe3
Alex-ID
agm004636655
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.04
ų
Cell a
6.8844
Å
Cell b
6.8844
Å
Cell c
7.4542
Å
α angle
98.87
°
β angle
98.87
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Rh2AuSe3
Ho
6.00 · 50.0%
Rh
2.00 · 16.7%
Au
1.00 · 8.3%
Se
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
-1.2506
eV/atom
Corrected total energy
-70.9306
eV
Raw total energy
-70.9306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ho3RhAu2 Ho6AuSe5 HoRh

Computed at

2022-06-29 06:33:25.102767

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: agm004636655).

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 agm004636655
data_agm004636655
_cell_length_a     6.88436
_cell_length_b     6.88436
_cell_length_c     7.45421
_cell_angle_alpha  98.86779
_cell_angle_beta   98.86779
_cell_angle_gamma  120.00322
_cell_volume       291.04136
_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 0.92206 0.57065 0.76725 1.00000
  Ho2 Ho 0.72480 0.72480 0.23006 1.00000
  Ho3 Ho 0.07794 0.42935 0.23275 1.00000
  Ho4 Ho 0.57065 0.92206 0.76725 1.00000
  Ho5 Ho 0.27520 0.27520 0.76994 1.00000
  Ho6 Ho 0.42935 0.07794 0.23275 1.00000
  Rh1 Rh 0.33233 0.66767 0.00000 1.00000
  Rh2 Rh 0.66767 0.33233 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16237 0.83763 0.50000 1.00000
  Se2 Se 0.83763 0.16237 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
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