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Ho12CdAu6

Alexandria ALEX

Alex-ID: agm003689134 · Space group: R-3 (#148)

Basic Information

Formula
Ho12CdAu6
Alex-ID
agm003689134
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
575.76
ų
Cell a
8.5192
Å
Cell b
8.5192
Å
Cell c
8.5192
Å
α angle
101.41
°
β angle
101.41
°
γ angle
101.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho12CdAu6
Ho
12.00 · 63.2%
Cd
1.00 · 5.3%
Au
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2645
eV/atom
Formation energy
-0.3717
eV/atom
Corrected total energy
-82.5917
eV
Raw total energy
-82.5917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
21.2704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Ho4Cd3Au Ho2Au HoAu

Computed at

2022-04-12 15:12:46.880622

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: agm003689134).

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 agm003689134
data_agm003689134
_cell_length_a     8.51919
_cell_length_b     8.51919
_cell_length_c     8.51919
_cell_angle_alpha  101.40854
_cell_angle_beta   101.40854
_cell_angle_gamma  101.40854
_cell_volume       575.75911
_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 0.82312 0.57395 0.42876 1.00000
  Ho2 Ho 0.42876 0.82312 0.57395 1.00000
  Ho3 Ho 0.57395 0.42876 0.82312 1.00000
  Ho4 Ho 0.17688 0.42605 0.57124 1.00000
  Ho5 Ho 0.57124 0.17688 0.42605 1.00000
  Ho6 Ho 0.42605 0.57124 0.17688 1.00000
  Ho7 Ho 0.06383 0.92294 0.32857 1.00000
  Ho8 Ho 0.07706 0.67143 0.93617 1.00000
  Ho9 Ho 0.67143 0.93617 0.07706 1.00000
  Ho10 Ho 0.93617 0.07706 0.67143 1.00000
  Ho11 Ho 0.92294 0.32857 0.06383 1.00000
  Ho12 Ho 0.32857 0.06383 0.92294 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.69423 0.86077 0.39040 1.00000
  Au2 Au 0.60960 0.30577 0.13923 1.00000
  Au3 Au 0.13923 0.60960 0.30577 1.00000
  Au4 Au 0.30577 0.13923 0.60960 1.00000
  Au5 Au 0.39040 0.69423 0.86077 1.00000
  Au6 Au 0.86077 0.39040 0.69423 1.00000
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