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ZrNbSb

Alexandria ALEX

Alex-ID: agm005671929 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
ZrNbSb
Alex-ID
agm005671929
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
128.32
ų
Cell a
4.1298
Å
Cell b
4.1298
Å
Cell c
8.0707
Å
α angle
104.82
°
β angle
104.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNbSb
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5307
eV/atom
Corrected total energy
-48.6648
eV
Raw total energy
-48.6648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

ZrNbSb

Computed at

2023-06-18 15:14:31.372481

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: agm005671929).

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 agm005671929
data_agm005671929
_cell_length_a     4.12980
_cell_length_b     4.12980
_cell_length_c     8.07075
_cell_angle_alpha  104.82394
_cell_angle_beta   104.82396
_cell_angle_gamma  90.00000
_cell_volume       128.32234
_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 0.66609 0.66609 0.33218 1.00000
  Zr2 Zr 0.33391 0.33391 0.66782 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.50000 0.00000 1.00000
  Sb1 Sb 0.13823 0.13823 0.27646 1.00000
  Sb2 Sb 0.86177 0.86177 0.72354 1.00000
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