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Hf12Zr6Cd

Alexandria ALEX

Alex-ID: agm006106926 · Space group: C2/m (#12)

Basic Information

Formula
Hf12Zr6Cd
Alex-ID
agm006106926
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
435.81
ų
Cell a
8.6550
Å
Cell b
8.3388
Å
Cell c
8.3389
Å
α angle
93.45
°
β angle
118.15
°
γ angle
118.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf12Zr6Cd
Hf
12.00 · 63.2%
Zr
6.00 · 31.6%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2110
eV/atom
Formation energy
0.1849
eV/atom
Corrected total energy
-168.1412
eV
Raw total energy
-168.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
20.8662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_352_spg12

Decomposition

HfZr2Cd HfZr2 Hf

Computed at

2023-08-30 06:51:14.590984

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: agm006106926).

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 agm006106926
data_agm006106926
_cell_length_a     8.65503
_cell_length_b     8.33878
_cell_length_c     8.33890
_cell_angle_alpha  93.44740
_cell_angle_beta   118.15464
_cell_angle_gamma  118.15128
_cell_volume       435.81122
_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
  Hf1 Hf 0.78118 0.21129 0.44262 1.00000
  Hf2 Hf 0.38108 0.13357 0.39344 1.00000
  Hf3 Hf 0.38108 0.39343 0.13357 1.00000
  Hf4 Hf 0.77630 0.58287 0.58287 1.00000
  Hf5 Hf 0.61892 0.60657 0.86643 1.00000
  Hf6 Hf 0.61892 0.86643 0.60656 1.00000
  Hf7 Hf 0.50001 0.78931 0.21069 1.00000
  Hf8 Hf 0.21881 0.55738 0.78871 1.00000
  Hf9 Hf 0.21882 0.78871 0.55738 1.00000
  Hf10 Hf 0.49999 0.21069 0.78931 1.00000
  Hf11 Hf 0.78119 0.44262 0.21129 1.00000
  Hf12 Hf 0.22370 0.41713 0.41713 1.00000
  Zr1 Zr 0.09568 0.68654 0.14674 1.00000
  Zr2 Zr 0.09567 0.14673 0.68654 1.00000
  Zr3 Zr 0.70395 0.03939 0.03938 1.00000
  Zr4 Zr 0.90433 0.85327 0.31346 1.00000
  Zr5 Zr 0.90432 0.31346 0.85326 1.00000
  Zr6 Zr 0.29605 0.96061 0.96062 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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