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YHo3Cd2

Alexandria ALEX

Alex-ID: agm005606325 · Space group: Pmc2_1 (#26)

Basic Information

Formula
YHo3Cd2
Alex-ID
agm005606325
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
336.14
ų
Cell a
5.1945
Å
Cell b
6.9029
Å
Cell c
9.3745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo3Cd2
Y
2.00 · 16.7%
Ho
6.00 · 50.0%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-46.6933
eV
Raw total energy
-46.6933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0459
eV
DOS at Fermi level
8.4981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_208_spg26

Decomposition

YHoCd Ho2Cd

Computed at

2023-08-25 09:27:05.876180

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: agm005606325).

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 agm005606325
data_agm005606325
_cell_length_a     5.19455
_cell_length_b     6.90287
_cell_length_c     9.37451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.14484
_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 0.51950 0.54561 1.00000
  Y2 Y 0.50000 0.01950 0.45439 1.00000
  Ho1 Ho 0.00000 0.48041 0.95375 1.00000
  Ho2 Ho 0.00000 0.98041 0.04625 1.00000
  Ho3 Ho 0.50000 0.67773 0.17685 1.00000
  Ho4 Ho 0.50000 0.17773 0.82315 1.00000
  Ho5 Ho 0.00000 0.32265 0.32022 1.00000
  Ho6 Ho 0.00000 0.82265 0.67978 1.00000
  Cd1 Cd 0.50000 0.72665 0.85149 1.00000
  Cd2 Cd 0.50000 0.22665 0.14851 1.00000
  Cd3 Cd 0.00000 0.27306 0.64829 1.00000
  Cd4 Cd 0.00000 0.77306 0.35171 1.00000
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