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Zr6SnSb

Alexandria ALEX

Alex-ID: agm005805968 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Zr6SnSb
Alex-ID
agm005805968
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
178.65
ų
Cell a
5.1776
Å
Cell b
6.1415
Å
Cell c
6.1415
Å
α angle
113.82
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6SnSb
Zr
6.00 · 75.0%
Sn
1.00 · 12.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0396
eV/atom
Formation energy
-0.3990
eV/atom
Corrected total energy
-62.6059
eV
Raw total energy
-62.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5980
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Zr3Sb Zr5Sn3 Zr

Computed at

2023-07-25 10:11:23.523825

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: agm005805968).

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 agm005805968
data_agm005805968
_cell_length_a     5.17763
_cell_length_b     6.14147
_cell_length_c     6.14147
_cell_angle_alpha  113.82364
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       178.64807
_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 0.00000 0.11905 0.42220 1.00000
  Zr2 Zr 0.00000 0.57780 0.88095 1.00000
  Zr3 Zr 0.00000 0.61929 0.38071 1.00000
  Zr4 Zr 0.50000 0.37925 0.07676 1.00000
  Zr5 Zr 0.50000 0.92324 0.62075 1.00000
  Zr6 Zr 0.50000 0.88091 0.11909 1.00000
  Sn1 Sn 0.50000 0.41791 0.58209 1.00000
  Sb1 Sb 0.00000 0.08225 0.91775 1.00000
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