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Hf6Zr12Cd

Alexandria ALEX

Alex-ID: agm006106947 · Space group: R-3m (#166)

Basic Information

Formula
Hf6Zr12Cd
Alex-ID
agm006106947
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
447.19
ų
Cell a
7.7730
Å
Cell b
7.7701
Å
Cell c
7.7712
Å
α angle
99.73
°
β angle
99.45
°
γ angle
99.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf6Zr12Cd
Hf
6.00 · 31.6%
Zr
12.00 · 63.2%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1904
eV/atom
Formation energy
0.1546
eV/atom
Corrected total energy
-160.2840
eV
Raw total energy
-160.2840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
24.6119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

HfZr2Cd HfZr2

Computed at

2023-09-04 08:16:15.660396

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: agm006106947).

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 agm006106947
data_agm006106947
_cell_length_a     7.77304
_cell_length_b     7.77006
_cell_length_c     7.77120
_cell_angle_alpha  99.72688
_cell_angle_beta   99.44607
_cell_angle_gamma  99.55063
_cell_volume       447.19388
_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 0.09880 0.66272 0.09874 1.00000
  Hf2 Hf 0.09886 0.09879 0.66271 1.00000
  Hf3 Hf 0.66269 0.09889 0.09891 1.00000
  Hf4 Hf 0.90114 0.90121 0.33729 1.00000
  Hf5 Hf 0.90120 0.33728 0.90126 1.00000
  Hf6 Hf 0.33731 0.90111 0.90109 1.00000
  Zr1 Zr 0.75390 0.24518 0.50013 1.00000
  Zr2 Zr 0.33408 0.06833 0.33480 1.00000
  Zr3 Zr 0.33395 0.33510 0.06765 1.00000
  Zr4 Zr 0.93351 0.66514 0.66557 1.00000
  Zr5 Zr 0.66605 0.66490 0.93235 1.00000
  Zr6 Zr 0.66592 0.93167 0.66520 1.00000
  Zr7 Zr 0.49995 0.75547 0.24487 1.00000
  Zr8 Zr 0.24650 0.49992 0.75407 1.00000
  Zr9 Zr 0.24610 0.75482 0.49987 1.00000
  Zr10 Zr 0.50005 0.24453 0.75513 1.00000
  Zr11 Zr 0.75350 0.50008 0.24593 1.00000
  Zr12 Zr 0.06649 0.33486 0.33443 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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