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ZrCd5

Alexandria ALEX

Alex-ID: agm003196751 · Space group: C2/m (#12)

Basic Information

Formula
ZrCd5
Alex-ID
agm003196751
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.27
ų
Cell a
7.0784
Å
Cell b
7.0784
Å
Cell c
13.8071
Å
α angle
150.62
°
β angle
150.62
°
γ angle
25.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCd5
Cd
5.00 · 83.3%
Zr
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.0347
eV/atom
Corrected total energy
-13.3740
eV
Raw total energy
-13.3740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
2.0406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

ZrCd7 ZrCd3

Computed at

2021-12-03 06:51:42.044765

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: agm003196751).

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 agm003196751
data_agm003196751
_cell_length_a     7.07837
_cell_length_b     7.07837
_cell_length_c     13.80710
_cell_angle_alpha  150.62221
_cell_angle_beta   150.62221
_cell_angle_gamma  25.11158
_cell_volume       132.27067
_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
  Cd1 Cd 0.97538 0.97538 0.94440 1.00000
  Cd2 Cd 0.14685 0.14685 0.78241 1.00000
  Cd3 Cd 0.30550 0.30550 0.61112 1.00000
  Cd4 Cd 0.46421 0.46421 0.43976 1.00000
  Cd5 Cd 0.63582 0.63582 0.27789 1.00000
  Zr1 Zr 0.80557 0.80557 0.11109 1.00000
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