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YHo5Cd6

Alexandria ALEX

Alex-ID: agm062004994 · Space group: Immm (#71)

Basic Information

Formula
YHo5Cd6
Alex-ID
agm062004994
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
311.96
ų
Cell a
9.1241
Å
Cell b
9.1241
Å
Cell c
9.1241
Å
α angle
146.42
°
β angle
131.45
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo5Cd6
Y
1.00 · 8.3%
Ho
5.00 · 41.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3185
eV/atom
Corrected total energy
-38.7195
eV
Raw total energy
-38.7195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
13.3315
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

YHo5Cd6

Computed at

2024-12-30 06:36:42

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: agm062004994).

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 agm062004994
data_agm062004994
_cell_length_a     9.12415
_cell_length_b     9.12415
_cell_length_c     9.12415
_cell_angle_alpha  146.42126
_cell_angle_beta   131.45011
_cell_angle_gamma  60.32404
_cell_volume       311.95980
_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 0.50000 0.00000 0.50000 1.00000
  Ho1 Ho 0.33362 0.33362 0.00000 1.00000
  Ho2 Ho 0.16688 0.66688 0.50000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.83312 0.33312 0.50000 1.00000
  Ho5 Ho 0.66638 0.66638 0.00000 1.00000
  Cd1 Cd 0.91835 0.16721 0.75113 1.00000
  Cd2 Cd 0.41608 0.16721 0.24887 1.00000
  Cd3 Cd 0.75227 0.50000 0.25227 1.00000
  Cd4 Cd 0.24773 0.50000 0.74773 1.00000
  Cd5 Cd 0.58392 0.83279 0.75113 1.00000
  Cd6 Cd 0.08165 0.83279 0.24887 1.00000
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