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Ti3(NiAu2)2

Alexandria ALEX

Alex-ID: agm012118076 · Space group: C2/m (#12)

Basic Information

Formula
Ti3(NiAu2)2
Alex-ID
agm012118076
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.15
ų
Cell a
6.6317
Å
Cell b
6.6317
Å
Cell c
8.3365
Å
α angle
52.05
°
β angle
52.05
°
γ angle
30.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(NiAu2)2
Ti
3.00 · 33.3%
Ni
2.00 · 22.2%
Au
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.4275
eV/atom
Corrected total energy
-52.2093
eV
Raw total energy
-52.2093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0370
eV
DOS at Fermi level
3.4591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_28_spg12

Decomposition

Ti2Ni2Au TiAu2 TiNi3

Computed at

2024-11-13 22:08:56.850358

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: agm012118076).

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 agm012118076
data_agm012118076
_cell_length_a     6.63168
_cell_length_b     6.63168
_cell_length_c     8.33647
_cell_angle_alpha  52.04718
_cell_angle_beta   52.04718
_cell_angle_gamma  30.19778
_cell_volume       142.15473
_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 0.67689 0.67689 0.33770 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.32311 0.32311 0.66230 1.00000
  Ni1 Ni 0.68043 0.68043 0.65700 1.00000
  Ni2 Ni 0.31957 0.31957 0.34300 1.00000
  Au1 Au 0.66404 0.66404 0.99479 1.00000
  Au2 Au 0.33596 0.33596 0.00521 1.00000
  Au3 Au 0.98509 0.98509 0.34492 1.00000
  Au4 Au 0.01491 0.01491 0.65508 1.00000
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