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Ta4(NiPt3)3

Alexandria ALEX

Alex-ID: agm008336476 · Space group: Pmm2 (#25)

Basic Information

Formula
Ta4(NiPt3)3
Alex-ID
agm008336476
Elements
3
Sites
16
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
242.49
ų
Cell a
4.5137
Å
Cell b
4.8651
Å
Cell c
11.0425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4(NiPt3)3
Ta
4.00 · 25.0%
Ni
3.00 · 18.8%
Pt
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.6594
eV/atom
Corrected total energy
-130.1053
eV
Raw total energy
-130.1053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
11.0664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C9_28_spg25

Decomposition

TaNiPt2 TaPt3

Computed at

2024-12-11 03:15:37

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: agm008336476).

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 agm008336476
data_agm008336476
_cell_length_a     4.51373
_cell_length_b     4.86506
_cell_length_c     11.04246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.48769
_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 0.00000 0.34544 0.24549 1.00000
  Ta2 Ta 0.00000 0.34544 0.75451 1.00000
  Ta3 Ta 0.50000 0.65269 0.00000 1.00000
  Ta4 Ta 0.50000 0.66200 0.50000 1.00000
  Ni1 Ni 0.50000 0.66570 0.24892 1.00000
  Ni2 Ni 0.50000 0.66570 0.75108 1.00000
  Ni3 Ni 0.00000 0.33533 0.00000 1.00000
  Pt1 Pt 0.00000 0.33815 0.50000 1.00000
  Pt2 Pt 0.00000 0.82858 0.37045 1.00000
  Pt3 Pt 0.00000 0.82451 0.87653 1.00000
  Pt4 Pt 0.00000 0.82451 0.12347 1.00000
  Pt5 Pt 0.00000 0.82858 0.62955 1.00000
  Pt6 Pt 0.50000 0.17006 0.37148 1.00000
  Pt7 Pt 0.50000 0.17402 0.87650 1.00000
  Pt8 Pt 0.50000 0.17402 0.12350 1.00000
  Pt9 Pt 0.50000 0.17006 0.62852 1.00000
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