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Ti3(Zn2Au)2

Alexandria ALEX

Alex-ID: agm019523943 · Space group: Cccm (#66)

Basic Information

Formula
Ti3(Zn2Au)2
Alex-ID
agm019523943
Elements
3
Sites
18
Space group
Cccm (#66)
Crystal system
orthorhombic
Volume
285.11
ų
Cell a
7.7370
Å
Cell b
7.7370
Å
Cell c
5.5098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(Zn2Au)2
Ti
6.00 · 33.3%
Zn
8.00 · 44.4%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.2714
eV/atom
Corrected total energy
-75.5901
eV
Raw total energy
-75.5901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
10.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_392_spg15

Decomposition

TiZn3 Ti3Au TiZnAu

Computed at

2024-11-26 17:16:51.875135

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: agm019523943).

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 agm019523943
data_agm019523943
_cell_length_a     7.73697
_cell_length_b     7.73697
_cell_length_c     5.50982
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.18323
_cell_volume       285.10500
_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 0.83105 0.16895 0.75000 1.00000
  Ti2 Ti 0.16895 0.83105 0.75000 1.00000
  Ti3 Ti 0.16895 0.83105 0.25000 1.00000
  Ti4 Ti 0.83105 0.16895 0.25000 1.00000
  Ti5 Ti 0.50000 0.50000 0.25000 1.00000
  Ti6 Ti 0.50000 0.50000 0.75000 1.00000
  Zn1 Zn 0.84446 0.83570 0.50000 1.00000
  Zn2 Zn 0.83570 0.84446 0.00000 1.00000
  Zn3 Zn 0.15554 0.16430 0.50000 1.00000
  Zn4 Zn 0.16430 0.15554 0.00000 1.00000
  Zn5 Zn 0.49051 0.15807 0.00000 1.00000
  Zn6 Zn 0.15807 0.49051 0.50000 1.00000
  Zn7 Zn 0.50949 0.84193 0.00000 1.00000
  Zn8 Zn 0.84193 0.50949 0.50000 1.00000
  Au1 Au 0.49741 0.17615 0.50000 1.00000
  Au2 Au 0.17615 0.49741 0.00000 1.00000
  Au3 Au 0.50259 0.82385 0.50000 1.00000
  Au4 Au 0.82385 0.50259 0.00000 1.00000
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