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Zr3Sb

Alexandria ALEX

Alex-ID: agm005495860 · Space group: Pmmn (#59)

Basic Information

Formula
Zr3Sb
Alex-ID
agm005495860
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
178.47
ų
Cell a
5.1620
Å
Cell b
5.6764
Å
Cell c
6.0910
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sb
Zr
6.00 · 75.0%
Sb
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.3744
eV/atom
Corrected total energy
-62.5289
eV
Raw total energy
-62.5289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.3974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Zr3Sb

Computed at

2023-03-19 05:14:02.975522

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: agm005495860).

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 agm005495860
data_agm005495860
_cell_length_a     5.16198
_cell_length_b     5.67640
_cell_length_c     6.09098
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.47459
_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 0.36071 0.00000 1.00000
  Zr2 Zr 0.00000 0.63929 0.50000 1.00000
  Zr3 Zr 0.00000 0.14636 0.24890 1.00000
  Zr4 Zr 0.00000 0.14636 0.75110 1.00000
  Zr5 Zr 0.50000 0.85364 0.74890 1.00000
  Zr6 Zr 0.50000 0.85364 0.25110 1.00000
  Sb1 Sb 0.00000 0.65955 0.00000 1.00000
  Sb2 Sb 0.50000 0.34045 0.50000 1.00000
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