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TiNi2(AuO2)3

Alexandria ALEX

Alex-ID: agm017889556 · Space group: C2/m (#12)

Basic Information

Formula
TiNi2(AuO2)3
Alex-ID
agm017889556
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.33
ų
Cell a
5.2810
Å
Cell b
5.2810
Å
Cell c
6.4266
Å
α angle
82.13
°
β angle
82.13
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNi2(AuO2)3
Ti
1.00 · 8.3%
Ni
2.00 · 16.7%
Au
3.00 · 25.0%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3327
eV/atom
Corrected total energy
-75.0362
eV
Raw total energy
-66.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.1929
Total magnetisation
3.6139
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TiNi2(AuO2)3

Computed at

2024-10-01 14:17:30.421765

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: agm017889556).

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 agm017889556
data_agm017889556
_cell_length_a     5.28098
_cell_length_b     5.28098
_cell_length_c     6.42658
_cell_angle_alpha  82.12796
_cell_angle_beta   82.12796
_cell_angle_gamma  119.96859
_cell_volume       149.33359
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.33341 0.66659 0.50000 1.00000
  Ni2 Ni 0.66659 0.33341 0.50000 1.00000
  Au1 Au 0.16373 0.83627 0.00000 1.00000
  Au2 Au 0.83627 0.16373 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.00000 1.00000
  O1 O 0.05673 0.73612 0.33089 1.00000
  O2 O 0.62437 0.62437 0.66927 1.00000
  O3 O 0.94327 0.26388 0.66911 1.00000
  O4 O 0.73612 0.05673 0.33089 1.00000
  O5 O 0.37563 0.37563 0.33073 1.00000
  O6 O 0.26388 0.94327 0.66911 1.00000
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