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Y8Ho6Cd

Alexandria ALEX

Alex-ID: agm006012541 · Space group: P-3 (#147)

Basic Information

Formula
Y8Ho6Cd
Alex-ID
agm006012541
Elements
3
Sites
15
Space group
P-3 (#147)
Crystal system
trigonal
Volume
479.67
ų
Cell a
6.1367
Å
Cell b
9.5004
Å
Cell c
9.5004
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y8Ho6Cd
Y
8.00 · 53.3%
Ho
6.00 · 40.0%
Cd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1514
eV/atom
Formation energy
0.1001
eV/atom
Corrected total energy
-78.5977
eV
Raw total energy
-78.5977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0404
eV
DOS at Fermi level
23.4521
Total magnetisation
0.0116
μB

Additional Information

Prototype ID

AB6C8_235_spg147

Decomposition

YHo8 Y5Ho Y2Cd

Computed at

2023-08-31 20:16:39.584289

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: agm006012541).

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 agm006012541
data_agm006012541
_cell_length_a     6.13672
_cell_length_b     9.50036
_cell_length_c     9.50036
_cell_angle_alpha  120.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       479.67454
_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
  Y1 Y 0.80108 0.04033 0.26560 1.00000
  Y2 Y 0.80108 0.73440 0.77472 1.00000
  Y3 Y 0.80108 0.22528 0.95967 1.00000
  Y4 Y 0.19892 0.95967 0.73440 1.00000
  Y5 Y 0.19892 0.26560 0.22528 1.00000
  Y6 Y 0.19892 0.77472 0.04033 1.00000
  Y7 Y 0.80036 0.33333 0.66667 1.00000
  Y8 Y 0.19964 0.66667 0.33333 1.00000
  Ho1 Ho 0.69662 0.63181 0.09305 1.00000
  Ho2 Ho 0.69662 0.90695 0.53876 1.00000
  Ho3 Ho 0.69662 0.46124 0.36819 1.00000
  Ho4 Ho 0.30338 0.36819 0.90695 1.00000
  Ho5 Ho 0.30338 0.09305 0.46124 1.00000
  Ho6 Ho 0.30338 0.53876 0.63181 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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