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YbCd6

Alexandria ALEX

Alex-ID: agm005405013 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
YbCd6
Alex-ID
agm005405013
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
243.36
ų
Cell a
6.8122
Å
Cell b
6.8122
Å
Cell c
6.8122
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbCd6
Yb
1.00 · 14.3%
Cd
6.00 · 85.7%

Energy & Stability

Energy above hull
0.4780
eV/atom
Formation energy
0.2809
eV/atom
Corrected total energy
-5.1008
eV
Raw total energy
-5.1008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3863
Total magnetisation
0.2395
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

YbCd6

Computed at

2022-12-15 16:02:04.925521

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: agm005405013).

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 agm005405013
data_agm005405013
_cell_length_a     6.81221
_cell_length_b     6.81221
_cell_length_c     6.81221
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       243.35614
_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
  Yb1 Yb 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.50000 0.75000 0.25000 1.00000
  Cd3 Cd 0.25000 0.50000 0.75000 1.00000
  Cd4 Cd 0.75000 0.25000 0.50000 1.00000
  Cd5 Cd 0.50000 0.25000 0.75000 1.00000
  Cd6 Cd 0.75000 0.50000 0.25000 1.00000
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