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Y(HfCd)2

Alexandria ALEX

Alex-ID: agm003027855 · Space group: P4/mbm (#127)

Basic Information

Formula
Y(HfCd)2
Alex-ID
agm003027855
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
239.57
ų
Cell a
8.4584
Å
Cell b
8.4584
Å
Cell c
3.3485
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(HfCd)2
Y
2.00 · 20.0%
Hf
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3157
eV/atom
Formation energy
0.1154
eV/atom
Corrected total energy
-55.2803
eV
Raw total energy
-55.2803
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

YCd2 Hf

Computed at

2017-11-07 12:12:19

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: agm003027855).

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 agm003027855
data_agm003027855
_cell_length_a     8.45838
_cell_length_b     8.45838
_cell_length_c     3.34852
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.56694
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.14846 0.64846 0.50000 1.00000
  Hf2 Hf 0.64846 0.85154 0.50000 1.00000
  Hf3 Hf 0.85154 0.35154 0.50000 1.00000
  Hf4 Hf 0.35154 0.14846 0.50000 1.00000
  Cd1 Cd 0.34892 0.84892 0.00000 1.00000
  Cd2 Cd 0.84892 0.65108 0.00000 1.00000
  Cd3 Cd 0.65108 0.15108 0.00000 1.00000
  Cd4 Cd 0.15108 0.34892 0.00000 1.00000
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