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Zr8Cu(SiSb2)2

Alexandria ALEX

Alex-ID: agm020122484 · Space group: I-42m (#121)

Basic Information

Formula
Zr8Cu(SiSb2)2
Alex-ID
agm020122484
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
316.79
ų
Cell a
8.1864
Å
Cell b
8.1864
Å
Cell c
8.1864
Å
α angle
95.96
°
β angle
95.96
°
γ angle
142.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr8Cu(SiSb2)2
Zr
8.00 · 53.3%
Cu
1.00 · 6.7%
Si
2.00 · 13.3%
Sb
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.7081
eV/atom
Corrected total energy
-110.5026
eV
Raw total energy
-110.5026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Zr5(SiSb)2 ZrCuSi Zr5SiSb3 Zr5CuSb3

Computed at

2025-03-09 07:11:41

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: agm020122484).

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 agm020122484
data_agm020122484
_cell_length_a     8.18639
_cell_length_b     8.18639
_cell_length_c     8.18639
_cell_angle_alpha  95.95658
_cell_angle_beta   95.95658
_cell_angle_gamma  142.41512
_cell_volume       316.78921
_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 0.33439 0.54582 0.37715 1.00000
  Zr2 Zr 0.16867 0.95723 0.62285 1.00000
  Zr3 Zr 0.83133 0.45418 0.78856 1.00000
  Zr4 Zr 0.66561 0.04277 0.21144 1.00000
  Zr5 Zr 0.04277 0.66561 0.21144 1.00000
  Zr6 Zr 0.45418 0.83133 0.78856 1.00000
  Zr7 Zr 0.95723 0.16867 0.62285 1.00000
  Zr8 Zr 0.54582 0.33439 0.37715 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.38124 0.08792 0.00000 1.00000
  Sb2 Sb 0.08792 0.38124 0.00000 1.00000
  Sb3 Sb 0.91208 0.91208 0.29332 1.00000
  Sb4 Sb 0.61876 0.61876 0.70668 1.00000
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