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Zr3Bi3Sb

Alexandria ALEX

Alex-ID: agm003545662 · Space group: C2/m (#12)

Basic Information

Formula
Zr3Bi3Sb
Alex-ID
agm003545662
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
383.78
ų
Cell a
6.9880
Å
Cell b
6.9880
Å
Cell c
8.1794
Å
α angle
88.88
°
β angle
88.88
°
γ angle
105.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Bi3Sb
Zr
6.00 · 42.9%
Bi
6.00 · 42.9%
Sb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2653
eV/atom
Formation energy
-0.1710
eV/atom
Corrected total energy
-85.2138
eV
Raw total energy
-85.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.1654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_302_spg12

Decomposition

ZrBi2 ZrBi ZrSb

Computed at

2022-04-04 12:49:10.485823

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: agm003545662).

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 agm003545662
data_agm003545662
_cell_length_a     6.98802
_cell_length_b     6.98802
_cell_length_c     8.17935
_cell_angle_alpha  88.88191
_cell_angle_beta   88.88191
_cell_angle_gamma  105.98122
_cell_volume       383.77896
_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 0.97022 0.97022 0.20530 1.00000
  Zr2 Zr 0.83479 0.52074 0.67845 1.00000
  Zr3 Zr 0.52074 0.83479 0.67845 1.00000
  Zr4 Zr 0.16521 0.47926 0.32155 1.00000
  Zr5 Zr 0.47926 0.16521 0.32155 1.00000
  Zr6 Zr 0.02978 0.02978 0.79470 1.00000
  Bi1 Bi 0.62484 0.62484 0.35043 1.00000
  Bi2 Bi 0.15807 0.84193 0.50000 1.00000
  Bi3 Bi 0.84193 0.15807 0.50000 1.00000
  Bi4 Bi 0.24316 0.75684 0.00000 1.00000
  Bi5 Bi 0.75684 0.24316 0.00000 1.00000
  Bi6 Bi 0.37516 0.37516 0.64957 1.00000
  Sb1 Sb 0.72377 0.72377 0.95697 1.00000
  Sb2 Sb 0.27623 0.27623 0.04303 1.00000
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