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Ti2Zn6Au

Alexandria ALEX

Alex-ID: agm003487254 · Space group: Cmmm (#65)

Basic Information

Formula
Ti2Zn6Au
Alex-ID
agm003487254
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
142.53
ų
Cell a
3.9590
Å
Cell b
6.6052
Å
Cell c
6.3730
Å
α angle
121.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Zn6Au
Ti
2.00 · 22.2%
Zn
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.1239
eV/atom
Corrected total energy
-27.8518
eV
Raw total energy
-27.8518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1136_spg38

Decomposition

TiZn3 Zn3Au TiZnAu

Computed at

2022-04-25 15:05:25.831564

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: agm003487254).

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 agm003487254
data_agm003487254
_cell_length_a     3.95896
_cell_length_b     6.60525
_cell_length_c     6.37298
_cell_angle_alpha  121.21450
_cell_angle_beta   89.99877
_cell_angle_gamma  90.00001
_cell_volume       142.52699
_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 0.50000 0.78852 0.57704 1.00000
  Ti2 Ti 0.50000 0.21148 0.42296 1.00000
  Zn1 Zn 0.00000 0.45831 0.29230 1.00000
  Zn2 Zn 1.00000 0.16602 0.70770 1.00000
  Zn3 Zn 1.00000 0.54169 0.70770 1.00000
  Zn4 Zn 0.50000 0.29344 0.00000 1.00000
  Zn5 Zn 0.00000 0.83398 0.29230 1.00000
  Zn6 Zn 0.50000 0.70656 1.00000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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