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ZrNbSb2

Alexandria ALEX

Alex-ID: agm002906552 · Space group: I-42d (#122)

Basic Information

Formula
ZrNbSb2
Alex-ID
agm002906552
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
267.67
ų
Cell a
6.3367
Å
Cell b
6.3367
Å
Cell c
8.0322
Å
α angle
66.77
°
β angle
66.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbSb2
Sb
4.00 · 50.0%
Nb
2.00 · 25.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9998
eV/atom
Formation energy
0.4835
eV/atom
Corrected total energy
-49.8576
eV
Raw total energy
-49.8576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4672
Total magnetisation
3.4412
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

ZrSb2 Nb5Sb4 ZrSb

Computed at

2016-03-19 04:20:47

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: agm002906552).

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 agm002906552
data_agm002906552
_cell_length_a     6.33667
_cell_length_b     6.33667
_cell_length_c     8.03219
_cell_angle_alpha  66.76803
_cell_angle_beta   66.76803
_cell_angle_gamma  90.00000
_cell_volume       267.67387
_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 0.63923 0.12500 0.25000 1.00000
  Sb2 Sb 0.11077 0.62500 0.25000 1.00000
  Sb3 Sb 0.37500 0.36077 0.75000 1.00000
  Sb4 Sb 0.87500 0.88923 0.75000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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