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HEAS Data Platform · Materials Science Database

TaTlNi2

Alexandria ALEX

Alex-ID: agm002868045 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
TaTlNi2
Alex-ID
agm002868045
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
138.21
ų
Cell a
6.9923
Å
Cell b
6.9923
Å
Cell c
5.6953
Å
α angle
52.13
°
β angle
52.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTlNi2
Ni
4.00 · 50.0%
Tl
2.00 · 25.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8011
eV/atom
Formation energy
0.5502
eV/atom
Corrected total energy
-47.1715
eV
Raw total energy
-47.1715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5422
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ta2Ni Tl TaNi3

Computed at

2023-03-26 08:55:45.967815

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: agm002868045).

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 agm002868045
data_agm002868045
_cell_length_a     6.99231
_cell_length_b     6.99231
_cell_length_c     5.69531
_cell_angle_alpha  52.13045
_cell_angle_beta   52.13045
_cell_angle_gamma  90.00000
_cell_volume       138.20510
_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 0.59879 0.12500 0.25000 1.00000
  Ni2 Ni 0.15121 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.40121 0.75000 1.00000
  Ni4 Ni 0.87500 0.84879 0.75000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.50000 0.50000 0.00000 1.00000
  Ta2 Ta 0.25000 0.75000 0.50000 1.00000
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