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Ta3(NiPt2)2

Alexandria ALEX

Alex-ID: agm005685897 · Space group: C2/c (#15)

Basic Information

Formula
Ta3(NiPt2)2
Alex-ID
agm005685897
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
277.72
ų
Cell a
4.7697
Å
Cell b
7.8680
Å
Cell c
7.8685
Å
α angle
72.67
°
β angle
82.07
°
γ angle
82.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3(NiPt2)2
Ta
6.00 · 33.3%
Ni
4.00 · 22.2%
Pt
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0795
eV/atom
Formation energy
-0.5403
eV/atom
Corrected total energy
-152.6801
eV
Raw total energy
-152.6801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
14.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_573_spg15

Decomposition

TaNiPt TaNiPt2 TaPt

Computed at

2023-06-27 17:16:47.988384

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: agm005685897).

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 agm005685897
data_agm005685897
_cell_length_a     4.76974
_cell_length_b     7.86802
_cell_length_c     7.86854
_cell_angle_alpha  72.66580
_cell_angle_beta   82.06523
_cell_angle_gamma  82.07290
_cell_volume       277.71693
_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 0.07147 0.95819 0.70108 1.00000
  Ta2 Ta 0.42851 0.29892 0.04181 1.00000
  Ta3 Ta 0.92853 0.04181 0.29892 1.00000
  Ta4 Ta 0.57149 0.70108 0.95819 1.00000
  Ta5 Ta 0.25000 0.38223 0.61776 1.00000
  Ta6 Ta 0.75000 0.61777 0.38224 1.00000
  Ni1 Ni 0.18194 0.73168 0.47755 1.00000
  Ni2 Ni 0.31803 0.52246 0.26833 1.00000
  Ni3 Ni 0.81806 0.26832 0.52245 1.00000
  Ni4 Ni 0.68196 0.47754 0.73167 1.00000
  Pt1 Pt 0.53023 0.07363 0.81207 1.00000
  Pt2 Pt 0.96975 0.18794 0.92637 1.00000
  Pt3 Pt 0.46977 0.92637 0.18793 1.00000
  Pt4 Pt 0.03025 0.81206 0.07363 1.00000
  Pt5 Pt 0.62208 0.83112 0.59512 1.00000
  Pt6 Pt 0.87787 0.40489 0.16888 1.00000
  Pt7 Pt 0.37792 0.16888 0.40488 1.00000
  Pt8 Pt 0.12213 0.59511 0.83112 1.00000
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