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Ti3(NiAu2)2

Alexandria ALEX

Alex-ID: agm005685810 · Space group: C2/c (#15)

Basic Information

Formula
Ti3(NiAu2)2
Alex-ID
agm005685810
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
284.62
ų
Cell a
4.7673
Å
Cell b
7.9414
Å
Cell c
7.9414
Å
α angle
73.81
°
β angle
82.28
°
γ angle
82.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3(NiAu2)2
Ti
6.00 · 33.3%
Ni
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1222
eV/atom
Formation energy
-0.3180
eV/atom
Corrected total energy
-102.4481
eV
Raw total energy
-102.4481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
17.9741
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Ti2Ni2Au TiAu2 TiNi3

Computed at

2023-06-29 04:52:52.642742

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: agm005685810).

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 agm005685810
data_agm005685810
_cell_length_a     4.76729
_cell_length_b     7.94137
_cell_length_c     7.94137
_cell_angle_alpha  73.80930
_cell_angle_beta   82.28060
_cell_angle_gamma  82.28058
_cell_volume       284.62359
_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 0.07245 0.96419 0.69546 1.00000
  Ti2 Ti 0.42755 0.30454 0.03581 1.00000
  Ti3 Ti 0.92755 0.03581 0.30454 1.00000
  Ti4 Ti 0.57245 0.69546 0.96419 1.00000
  Ti5 Ti 0.25000 0.39239 0.60761 1.00000
  Ti6 Ti 0.75000 0.60761 0.39239 1.00000
  Ni1 Ni 0.17569 0.73079 0.47715 1.00000
  Ni2 Ni 0.32431 0.52285 0.26921 1.00000
  Ni3 Ni 0.82431 0.26921 0.52285 1.00000
  Ni4 Ni 0.67569 0.47715 0.73079 1.00000
  Au1 Au 0.52702 0.07765 0.80600 1.00000
  Au2 Au 0.97298 0.19400 0.92235 1.00000
  Au3 Au 0.47298 0.92235 0.19400 1.00000
  Au4 Au 0.02702 0.80600 0.07765 1.00000
  Au5 Au 0.62500 0.82755 0.60058 1.00000
  Au6 Au 0.87500 0.39942 0.17245 1.00000
  Au7 Au 0.37500 0.17245 0.39942 1.00000
  Au8 Au 0.12500 0.60058 0.82755 1.00000
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