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Zr2SiSb

Alexandria ALEX

Alex-ID: agm002890612 · Space group: I-42d (#122)

Basic Information

Formula
Zr2SiSb
Alex-ID
agm002890612
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
249.10
ų
Cell a
6.2743
Å
Cell b
6.2743
Å
Cell c
7.7281
Å
α angle
66.05
°
β angle
66.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2SiSb
Sb
2.00 · 25.0%
Si
2.00 · 25.0%
Zr
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0257
eV/atom
Formation energy
0.2006
eV/atom
Corrected total energy
-51.6785
eV
Raw total energy
-51.6785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
6.3507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrSi ZrSb

Computed at

2016-11-07 13:03:31

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: agm002890612).

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 agm002890612
data_agm002890612
_cell_length_a     6.27432
_cell_length_b     6.27432
_cell_length_c     7.72809
_cell_angle_alpha  66.04978
_cell_angle_beta   66.04978
_cell_angle_gamma  90.00000
_cell_volume       249.10338
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.75000 0.25000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Zr1 Zr 0.58836 0.12500 0.25000 1.00000
  Zr2 Zr 0.16164 0.62500 0.25000 1.00000
  Zr3 Zr 0.37500 0.41164 0.75000 1.00000
  Zr4 Zr 0.87500 0.83836 0.75000 1.00000
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