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ZrCd

Alexandria ALEX

Alex-ID: agm005489222 · Space group: P6_3/mmc (#194)

Basic Information

Formula
ZrCd
Alex-ID
agm005489222
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
188.95
ų
Cell a
5.0212
Å
Cell b
5.0212
Å
Cell c
8.6537
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd
Zr
4.00 · 50.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5084
eV/atom
Formation energy
0.3957
eV/atom
Corrected total energy
-34.7212
eV
Raw total energy
-34.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
7.9275
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

ZrCd2 Zr2Cd

Computed at

2023-03-19 05:16:40.622079

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: agm005489222).

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 agm005489222
data_agm005489222
_cell_length_a     5.02118
_cell_length_b     5.02118
_cell_length_c     8.65370
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.94881
_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
  Zr1 Zr 0.00000 0.00000 0.25000 1.00000
  Zr2 Zr 0.00000 0.00000 0.75000 1.00000
  Zr3 Zr 0.33333 0.66667 0.75000 1.00000
  Zr4 Zr 0.66667 0.33333 0.25000 1.00000
  Cd1 Cd 0.33333 0.66667 0.08701 1.00000
  Cd2 Cd 0.66667 0.33333 0.58701 1.00000
  Cd3 Cd 0.66667 0.33333 0.91299 1.00000
  Cd4 Cd 0.33333 0.66667 0.41299 1.00000
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