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Ho6Cd3Os2Ru

Alexandria ALEX

Alex-ID: agm045655035 · Space group: C2/m (#12)

Basic Information

Formula
Ho6Cd3Os2Ru
Alex-ID
agm045655035
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.72
ų
Cell a
4.8624
Å
Cell b
7.7005
Å
Cell c
8.4560
Å
α angle
100.44
°
β angle
106.59
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Cd3Os2Ru
Ho
6.00 · 50.0%
Cd
3.00 · 25.0%
Os
2.00 · 16.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3594
eV/atom
Corrected total energy
-66.2894
eV
Raw total energy
-66.2894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.6612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_407_spg2

Decomposition

Ho5Os2 Ho2CdRu Ho6Cd5Os HoOs2

Computed at

2024-12-06 04:08:06

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: agm045655035).

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 agm045655035
data_agm045655035
_cell_length_a     4.86236
_cell_length_b     7.70050
_cell_length_c     8.45602
_cell_angle_alpha  100.43939
_cell_angle_beta   106.59106
_cell_angle_gamma  108.43845
_cell_volume       274.72148
_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 0.30722 0.40392 0.21172 1.00000
  Ho2 Ho 0.02677 0.26378 0.78856 1.00000
  Ho3 Ho 0.69278 0.59608 0.78828 1.00000
  Ho4 Ho 0.64005 0.06994 0.21138 1.00000
  Ho5 Ho 0.97323 0.73622 0.21144 1.00000
  Ho6 Ho 0.35995 0.93006 0.78862 1.00000
  Cd1 Cd 0.33215 0.16561 0.49888 1.00000
  Cd2 Cd 0.66785 0.83439 0.50112 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Os1 Os 0.66637 0.33266 0.00005 1.00000
  Os2 Os 0.33363 0.66734 0.99995 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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