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Tc2Ni2Au

Alexandria ALEX

Alex-ID: agm005408024 · Space group: I4/mmm (#139)

Basic Information

Formula
Tc2Ni2Au
Alex-ID
agm005408024
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
75.55
ų
Cell a
6.1387
Å
Cell b
6.1387
Å
Cell c
6.1387
Å
α angle
145.05
°
β angle
145.05
°
γ angle
50.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2Ni2Au
Tc
2.00 · 40.0%
Ni
2.00 · 40.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5457
eV/atom
Formation energy
0.4934
eV/atom
Corrected total energy
-33.1099
eV
Raw total energy
-33.1099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.3444
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Tc3Ni Ni Au

Computed at

2023-03-17 18:36:48.456071

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: agm005408024).

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 agm005408024
data_agm005408024
_cell_length_a     6.13872
_cell_length_b     6.13872
_cell_length_c     6.13872
_cell_angle_alpha  145.04817
_cell_angle_beta   145.04817
_cell_angle_gamma  50.26274
_cell_volume       75.54896
_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
  Tc1 Tc 0.60232 0.60232 0.00000 1.00000
  Tc2 Tc 0.39768 0.39768 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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