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Zr2Sb3

Alexandria ALEX

Alex-ID: agm005507804 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2Sb3
Alex-ID
agm005507804
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
255.50
ų
Cell a
9.3614
Å
Cell b
7.4968
Å
Cell c
6.9688
Å
α angle
80.56
°
β angle
52.18
°
γ angle
47.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Sb3
Zr
4.00 · 40.0%
Sb
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2513
eV/atom
Formation energy
-0.3711
eV/atom
Corrected total energy
-62.6377
eV
Raw total energy
-62.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
7.2934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_101_spg43

Decomposition

ZrSb2 ZrSb

Computed at

2023-03-20 13:28:14.789374

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: agm005507804).

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 agm005507804
data_agm005507804
_cell_length_a     9.36136
_cell_length_b     7.49682
_cell_length_c     6.96877
_cell_angle_alpha  80.56360
_cell_angle_beta   52.18449
_cell_angle_gamma  47.25191
_cell_volume       255.50371
_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 0.57829 0.25149 0.01594 1.00000
  Zr2 Zr 0.15427 0.01594 0.25149 1.00000
  Zr3 Zr 0.23406 0.09573 0.67171 1.00000
  Zr4 Zr 0.99851 0.67171 0.09573 1.00000
  Sb1 Sb 0.67325 0.74032 0.06581 1.00000
  Sb2 Sb 0.52061 0.06581 0.74032 1.00000
  Sb3 Sb 0.18419 0.72939 0.57675 1.00000
  Sb4 Sb 0.50968 0.57675 0.72939 1.00000
  Sb5 Sb 0.07357 0.42643 0.42643 1.00000
  Sb6 Sb 0.82357 0.17643 0.17643 1.00000
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