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Ti6ZnSb

Alexandria ALEX

Alex-ID: agm005753559 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Ti6ZnSb
Alex-ID
agm005753559
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
136.63
ų
Cell a
4.7190
Å
Cell b
5.7810
Å
Cell c
5.7810
Å
α angle
119.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6ZnSb
Ti
6.00 · 75.0%
Zn
1.00 · 12.5%
Sb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-0.2371
eV/atom
Corrected total energy
-54.6672
eV
Raw total energy
-54.6671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

Ti3Zn Ti3Sb

Computed at

2023-07-25 06:01:55.200352

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: agm005753559).

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 agm005753559
data_agm005753559
_cell_length_a     4.71897
_cell_length_b     5.78101
_cell_length_c     5.78101
_cell_angle_alpha  119.96123
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.63258
_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
  Ti1 Ti 0.00000 0.08418 0.41699 1.00000
  Ti2 Ti 0.00000 0.58301 0.91582 1.00000
  Ti3 Ti 0.00000 0.58314 0.41686 1.00000
  Ti4 Ti 0.50000 0.41766 0.08412 1.00000
  Ti5 Ti 0.50000 0.91588 0.58234 1.00000
  Ti6 Ti 0.50000 0.91590 0.08410 1.00000
  Zn1 Zn 0.50000 0.41655 0.58345 1.00000
  Sb1 Sb 0.00000 0.08337 0.91663 1.00000
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