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Ni(Te3Au)2

Alexandria ALEX

Alex-ID: agm005758447 · Space group: C2/c (#15)

Basic Information

Formula
Ni(Te3Au)2
Alex-ID
agm005758447
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
492.95
ų
Cell a
7.3242
Å
Cell b
8.3725
Å
Cell c
8.3725
Å
α angle
92.53
°
β angle
78.99
°
γ angle
78.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(Te3Au)2
Ni
2.00 · 11.1%
Te
12.00 · 66.7%
Au
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.0305
eV/atom
Corrected total energy
-62.9256
eV
Raw total energy
-62.9256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.0754
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2968_spg15

Decomposition

Te2Au NiTe2

Computed at

2023-07-09 00:33:48.120604

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: agm005758447).

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 agm005758447
data_agm005758447
_cell_length_a     7.32422
_cell_length_b     8.37252
_cell_length_c     8.37252
_cell_angle_alpha  92.52871
_cell_angle_beta   78.98577
_cell_angle_gamma  78.98577
_cell_volume       492.94604
_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
  Ni1 Ni 0.25000 0.06991 0.93009 1.00000
  Ni2 Ni 0.75000 0.93009 0.06991 1.00000
  Te1 Te 0.32870 0.75213 0.49130 1.00000
  Te2 Te 0.17130 0.50870 0.24787 1.00000
  Te3 Te 0.67130 0.24787 0.50870 1.00000
  Te4 Te 0.82870 0.49130 0.75213 1.00000
  Te5 Te 0.85500 0.92886 0.34503 1.00000
  Te6 Te 0.64500 0.65497 0.07114 1.00000
  Te7 Te 0.14500 0.07114 0.65497 1.00000
  Te8 Te 0.35500 0.34503 0.92886 1.00000
  Te9 Te 0.10929 0.80730 0.96736 1.00000
  Te10 Te 0.39071 0.03264 0.19270 1.00000
  Te11 Te 0.89071 0.19270 0.03264 1.00000
  Te12 Te 0.60929 0.96736 0.80730 1.00000
  Au1 Au 0.19606 0.55197 0.71389 1.00000
  Au2 Au 0.30394 0.28611 0.44803 1.00000
  Au3 Au 0.80394 0.44803 0.28611 1.00000
  Au4 Au 0.69606 0.71389 0.55197 1.00000
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