Navigation

HEAS Data Platform · Materials Science Database

Zr5CdSb2

Alexandria ALEX

Alex-ID: agm005247900 · Space group: I4/mcm (#140)

Basic Information

Formula
Zr5CdSb2
Alex-ID
agm005247900
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
357.58
ų
Cell a
8.4508
Å
Cell b
8.4508
Å
Cell c
8.4508
Å
α angle
96.38
°
β angle
96.38
°
γ angle
141.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5CdSb2
Zr
10.00 · 62.5%
Cd
2.00 · 12.5%
Sb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5128
eV/atom
Corrected total energy
-112.0222
eV
Raw total energy
-112.0222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.8269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_91_spg140

Decomposition

Zr5CdSb2

Computed at

2023-05-07 11:04:42.160486

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: agm005247900).

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 agm005247900
data_agm005247900
_cell_length_a     8.45082
_cell_length_b     8.45082
_cell_length_c     8.45082
_cell_angle_alpha  96.37631
_cell_angle_beta   96.37631
_cell_angle_gamma  141.06724
_cell_volume       357.58126
_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 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
  Zr3 Zr 0.92216 0.22386 0.14602 1.00000
  Zr4 Zr 0.07784 0.77614 0.85398 1.00000
  Zr5 Zr 0.22386 0.07784 0.30170 1.00000
  Zr6 Zr 0.57784 0.72386 0.30170 1.00000
  Zr7 Zr 0.77614 0.92216 0.69830 1.00000
  Zr8 Zr 0.42216 0.27614 0.69830 1.00000
  Zr9 Zr 0.27614 0.57784 0.85398 1.00000
  Zr10 Zr 0.72386 0.42216 0.14602 1.00000
  Cd1 Cd 0.75000 0.75000 0.00000 1.00000
  Cd2 Cd 0.25000 0.25000 0.00000 1.00000
  Sb1 Sb 0.83654 0.66346 0.50000 1.00000
  Sb2 Sb 0.16346 0.33654 0.50000 1.00000
  Sb3 Sb 0.66346 0.16346 0.82692 1.00000
  Sb4 Sb 0.33654 0.83654 0.17308 1.00000
Get direct link