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Ho6Cd3OsRu2

Alexandria ALEX

Alex-ID: agm045335048 · Space group: Cmmm (#65)

Basic Information

Formula
Ho6Cd3OsRu2
Alex-ID
agm045335048
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
274.78
ų
Cell a
7.6821
Å
Cell b
7.6821
Å
Cell c
7.7580
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6Cd3OsRu2
Ho
6.00 · 50.0%
Cd
3.00 · 25.0%
Os
1.00 · 8.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3903
eV/atom
Corrected total energy
-64.7074
eV
Raw total energy
-64.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
8.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Ho2CdRu Ho5Os2 Ho6Cd5Os HoOs2

Computed at

2024-09-25 02:56:07.840280

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: agm045335048).

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 agm045335048
data_agm045335048
_cell_length_a     7.68213
_cell_length_b     7.68213
_cell_length_c     7.75801
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11878
_cell_volume       274.77621
_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 0.83361 0.16639 0.21141 1.00000
  Ho2 Ho 0.50000 0.50000 0.78852 1.00000
  Ho3 Ho 0.16639 0.83361 0.78859 1.00000
  Ho4 Ho 0.16639 0.83361 0.21141 1.00000
  Ho5 Ho 0.50000 0.50000 0.21148 1.00000
  Ho6 Ho 0.83361 0.16639 0.78859 1.00000
  Cd1 Cd 0.33317 0.66683 0.50000 1.00000
  Cd2 Cd 0.66683 0.33317 0.50000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66707 0.33293 0.00000 1.00000
  Ru2 Ru 0.33293 0.66707 0.00000 1.00000
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