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Hf2ZrCd

Alexandria ALEX

Alex-ID: agm002033751 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Hf2ZrCd
Alex-ID
agm002033751
Elements
3
Sites
16
Space group
Cm (#8)
Crystal system
monoclinic
Volume
354.74
ų
Cell a
10.9711
Å
Cell b
3.1641
Å
Cell c
11.8364
Å
α angle
90.00
°
β angle
120.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2ZrCd
Hf
8.00 · 50.0%
Zr
4.00 · 25.0%
Cd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.0385
eV/atom
Corrected total energy
-118.1310
eV
Raw total energy
-118.1310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
12.5121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3736_spg12

Decomposition

HfZrCd Hf

Computed at

2021-11-19 17:21:34

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: agm002033751).

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 agm002033751
data_agm002033751
_cell_length_a     10.97114
_cell_length_b     3.16410
_cell_length_c     11.83643
_cell_angle_alpha  90.00000
_cell_angle_beta   120.30483
_cell_angle_gamma  90.00000
_cell_volume       354.74091
_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 0.91893 0.00000 0.72471 1.00000
  Hf2 Hf 0.91893 0.50000 0.22471 1.00000
  Hf3 Hf 0.17154 0.00000 0.22416 1.00000
  Hf4 Hf 0.17154 0.50000 0.72416 1.00000
  Hf5 Hf 0.21039 0.00000 0.96663 1.00000
  Hf6 Hf 0.21039 0.50000 0.46663 1.00000
  Hf7 Hf 0.42653 0.00000 0.73224 1.00000
  Hf8 Hf 0.42653 0.50000 0.23224 1.00000
  Zr1 Zr 0.46398 0.00000 0.47695 1.00000
  Zr2 Zr 0.46398 0.50000 0.97695 1.00000
  Zr3 Zr 0.72411 0.00000 0.97880 1.00000
  Zr4 Zr 0.72411 0.50000 0.47880 1.00000
  Cd1 Cd 0.96413 0.00000 0.47475 1.00000
  Cd2 Cd 0.96413 0.50000 0.97475 1.00000
  Cd3 Cd 0.67742 0.00000 0.22638 1.00000
  Cd4 Cd 0.67742 0.50000 0.72638 1.00000
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