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Ta2NbPt

Alexandria ALEX

Alex-ID: agm005705245 · Space group: P-1 (#2)

Basic Information

Formula
Ta2NbPt
Alex-ID
agm005705245
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
140.04
ų
Cell a
5.3409
Å
Cell b
5.6761
Å
Cell c
5.7234
Å
α angle
112.34
°
β angle
80.02
°
γ angle
119.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NbPt
Ta
4.00 · 50.0%
Nb
2.00 · 25.0%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-0.2867
eV/atom
Corrected total energy
-82.0201
eV
Raw total energy
-82.0201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0093
eV
DOS at Fermi level
6.7618
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1259_spg140

Decomposition

Nb3Pt Ta3Pt

Computed at

2023-07-12 07:35:55.170102

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: agm005705245).

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 agm005705245
data_agm005705245
_cell_length_a     5.34086
_cell_length_b     5.67607
_cell_length_c     5.72340
_cell_angle_alpha  112.33983
_cell_angle_beta   80.01913
_cell_angle_gamma  119.22522
_cell_volume       140.03867
_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 0.03821 0.87451 0.57111 1.00000
  Ta2 Ta 0.53849 0.36572 0.32610 1.00000
  Ta3 Ta 0.03807 0.88136 0.06733 1.00000
  Ta4 Ta 0.53835 0.37257 0.82233 1.00000
  Nb1 Nb 0.03632 0.36746 0.54234 1.00000
  Nb2 Nb 0.54024 0.87962 0.85111 1.00000
  Pt1 Pt 0.04391 0.39569 0.04105 1.00000
  Pt2 Pt 0.53267 0.85140 0.35240 1.00000
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