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Hf4Zr5Cd2

Alexandria ALEX

Alex-ID: agm005669869 · Space group: C2/m (#12)

Basic Information

Formula
Hf4Zr5Cd2
Alex-ID
agm005669869
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.92
ų
Cell a
3.2274
Å
Cell b
11.5468
Å
Cell c
13.5547
Å
α angle
149.18
°
β angle
90.14
°
γ angle
81.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4Zr5Cd2
Hf
4.00 · 36.4%
Zr
5.00 · 45.5%
Cd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
0.0085
eV/atom
Corrected total energy
-84.3084
eV
Raw total energy
-84.3084
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.6670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_656_spg12

Decomposition

HfZr2Cd HfZr2 Hf

Computed at

2023-06-22 21:51:52.424951

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: agm005669869).

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 agm005669869
data_agm005669869
_cell_length_a     3.22744
_cell_length_b     11.54681
_cell_length_c     13.55471
_cell_angle_alpha  149.17913
_cell_angle_beta   90.13599
_cell_angle_gamma  81.81876
_cell_volume       248.92235
_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 0.77595 0.44690 0.26864 1.00000
  Hf2 Hf 0.58999 0.82088 0.09194 1.00000
  Hf3 Hf 0.22405 0.55310 0.73136 1.00000
  Hf4 Hf 0.41001 0.17912 0.90806 1.00000
  Zr1 Zr 0.95107 0.09854 0.46057 1.00000
  Zr2 Zr 0.04893 0.90146 0.53943 1.00000
  Zr3 Zr 0.86811 0.26618 0.36517 1.00000
  Zr4 Zr 0.50000 0.00000 0.00000 1.00000
  Zr5 Zr 0.13189 0.73382 0.63483 1.00000
  Cd1 Cd 0.68158 0.63504 0.17872 1.00000
  Cd2 Cd 0.31842 0.36496 0.82128 1.00000
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