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Zr3Sb5

Alexandria ALEX

Alex-ID: agm005489011 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3Sb5
Alex-ID
agm005489011
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
191.35
ų
Cell a
6.0798
Å
Cell b
6.0798
Å
Cell c
5.2627
Å
α angle
90.00
°
β angle
90.00
°
γ angle
100.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sb5
Zr
3.00 · 37.5%
Sb
5.00 · 62.5%

Energy & Stability

Energy above hull
0.2942
eV/atom
Formation energy
-0.3051
eV/atom
Corrected total energy
-48.6972
eV
Raw total energy
-48.6972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_153_spg65

Decomposition

ZrSb2 ZrSb

Computed at

2023-03-19 05:14:10.578212

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: agm005489011).

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 agm005489011
data_agm005489011
_cell_length_a     6.07979
_cell_length_b     6.07979
_cell_length_c     5.26270
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  100.38016
_cell_volume       191.34589
_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 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.77571 0.22429 0.50000 1.00000
  Zr3 Zr 0.22429 0.77571 0.50000 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.29574 0.29574 0.50000 1.00000
  Sb5 Sb 0.70426 0.70426 0.50000 1.00000
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