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TaNiAu

Alexandria ALEX

Alex-ID: agm005679137 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
TaNiAu
Alex-ID
agm005679137
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
92.71
ų
Cell a
2.9815
Å
Cell b
4.8102
Å
Cell c
7.4647
Å
α angle
113.10
°
β angle
90.00
°
γ angle
108.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNiAu
Ta
2.00 · 33.3%
Ni
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
-0.1803
eV/atom
Corrected total energy
-42.9095
eV
Raw total energy
-42.9095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0976
eV
DOS at Fermi level
4.1507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9521_spg12

Decomposition

TaNi3 Au Ta3Au2

Computed at

2023-06-17 23:23:06.421849

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: agm005679137).

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 agm005679137
data_agm005679137
_cell_length_a     2.98151
_cell_length_b     4.81019
_cell_length_c     7.46469
_cell_angle_alpha  113.10333
_cell_angle_beta   90.00000
_cell_angle_gamma  108.05416
_cell_volume       92.71172
_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
  Ta1 Ta 0.99569 0.99139 0.21979 1.00000
  Ta2 Ta 0.00431 0.00861 0.78021 1.00000
  Ni1 Ni 0.33089 0.66178 0.92503 1.00000
  Ni2 Ni 0.66911 0.33822 0.07497 1.00000
  Au1 Au 0.66824 0.33648 0.59529 1.00000
  Au2 Au 0.33176 0.66352 0.40471 1.00000
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