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Ta2Al2Ni7Pt

Alexandria ALEX

Alex-ID: agm004591502 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta2Al2Ni7Pt
Alex-ID
agm004591502
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.98
ų
Cell a
3.3801
Å
Cell b
3.3801
Å
Cell c
14.8717
Å
α angle
83.90
°
β angle
83.90
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Al2Ni7Pt
Ta
2.00 · 16.7%
Al
2.00 · 16.7%
Ni
7.00 · 58.3%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.5385
eV/atom
Formation energy
0.0180
eV/atom
Corrected total energy
-77.5554
eV
Raw total energy
-77.5554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0239
eV
DOS at Fermi level
13.2648
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

TaNi3 AlNi AlPt

Computed at

2022-06-25 07:29:37.290669

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: agm004591502).

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 agm004591502
data_agm004591502
_cell_length_a     3.38008
_cell_length_b     3.38008
_cell_length_c     14.87167
_cell_angle_alpha  83.89546
_cell_angle_beta   83.89547
_cell_angle_gamma  89.99227
_cell_volume       167.97555
_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 0.62437 0.62437 0.73478 1.00000
  Ta2 Ta 0.37563 0.37563 0.26522 1.00000
  Al1 Al 0.81610 0.81610 0.38414 1.00000
  Al2 Al 0.18390 0.18390 0.61586 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.28254 0.28254 0.44918 1.00000
  Ni3 Ni 0.71746 0.71746 0.55082 1.00000
  Ni4 Ni 0.93605 0.43599 0.13696 1.00000
  Ni5 Ni 0.43599 0.93605 0.13696 1.00000
  Ni6 Ni 0.56401 0.06395 0.86304 1.00000
  Ni7 Ni 0.06395 0.56401 0.86304 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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