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Ce6Hf12Cd

Alexandria ALEX

Alex-ID: agm065804259 · Space group: R-3 (#148)

Basic Information

Formula
Ce6Hf12Cd
Alex-ID
agm065804259
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
451.64
ų
Cell a
8.5443
Å
Cell b
8.5443
Å
Cell c
8.5443
Å
α angle
110.97
°
β angle
110.97
°
γ angle
110.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6Hf12Cd
Ce
6.00 · 31.6%
Hf
12.00 · 63.2%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
0.1269
eV/atom
Corrected total energy
-153.5570
eV
Raw total energy
-153.5570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
30.2582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_102_spg148

Decomposition

Ce2Cd3 Ce Hf

Computed at

2024-10-03 12:12:06.233180

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: agm065804259).

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 agm065804259
data_agm065804259
_cell_length_a     8.54432
_cell_length_b     8.54432
_cell_length_c     8.54432
_cell_angle_alpha  110.96734
_cell_angle_beta   110.96734
_cell_angle_gamma  110.96734
_cell_volume       451.63764
_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
  Ce1 Ce 0.05391 0.38078 0.58394 1.00000
  Ce2 Ce 0.61922 0.41606 0.94609 1.00000
  Ce3 Ce 0.41606 0.94609 0.61922 1.00000
  Ce4 Ce 0.94609 0.61922 0.41606 1.00000
  Ce5 Ce 0.38078 0.58394 0.05391 1.00000
  Ce6 Ce 0.58394 0.05391 0.38078 1.00000
  Hf1 Hf 0.30751 0.21964 0.47455 1.00000
  Hf2 Hf 0.21964 0.47455 0.30751 1.00000
  Hf3 Hf 0.47455 0.30751 0.21964 1.00000
  Hf4 Hf 0.69249 0.78036 0.52545 1.00000
  Hf5 Hf 0.78036 0.52545 0.69249 1.00000
  Hf6 Hf 0.52545 0.69249 0.78036 1.00000
  Hf7 Hf 0.14883 0.09245 0.73096 1.00000
  Hf8 Hf 0.26904 0.85117 0.90755 1.00000
  Hf9 Hf 0.90755 0.26904 0.85117 1.00000
  Hf10 Hf 0.85117 0.90755 0.26904 1.00000
  Hf11 Hf 0.73096 0.14883 0.09245 1.00000
  Hf12 Hf 0.09245 0.73096 0.14883 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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