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Zr(TiAu)2

Alexandria ALEX

Alex-ID: agm002948895 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr(TiAu)2
Alex-ID
agm002948895
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
96.68
ų
Cell a
3.8601
Å
Cell b
3.8601
Å
Cell c
7.0389
Å
α angle
74.09
°
β angle
74.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(TiAu)2
Au
2.00 · 40.0%
Zr
1.00 · 20.0%
Ti
2.00 · 40.0%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
-0.1676
eV/atom
Corrected total energy
-31.7307
eV
Raw total energy
-31.7307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
12.0077
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Zr3Au4 Ti3Au

Computed at

2017-06-26 20:25:35

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: agm002948895).

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 agm002948895
data_agm002948895
_cell_length_a     3.86009
_cell_length_b     3.86009
_cell_length_c     7.03891
_cell_angle_alpha  74.08586
_cell_angle_beta   74.08586
_cell_angle_gamma  90.00000
_cell_volume       96.67535
_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
  Au1 Au 0.39732 0.39732 0.20536 1.00000
  Au2 Au 0.60268 0.60268 0.79464 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
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