Navigation

HEAS Data Platform · Materials Science Database

Ta2NbPt2

Alexandria ALEX

Alex-ID: agm003003276 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ta2NbPt2
Alex-ID
agm003003276
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
177.65
ų
Cell a
7.8934
Å
Cell b
7.8934
Å
Cell c
2.8513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2NbPt2
Nb
2.00 · 20.0%
Pt
4.00 · 40.0%
Ta
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2712
eV/atom
Formation energy
-0.2764
eV/atom
Corrected total energy
-94.6658
eV
Raw total energy
-94.6658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_10_spg127

Decomposition

Ta4NbPt5 Ta11Pt4 Nb3Pt

Computed at

2017-11-05 10:30:48

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: agm003003276).

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 agm003003276
data_agm003003276
_cell_length_a     7.89340
_cell_length_b     7.89340
_cell_length_c     2.85126
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       177.64982
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.12888 0.62888 0.50000 1.00000
  Pt2 Pt 0.62888 0.87112 0.50000 1.00000
  Pt3 Pt 0.87112 0.37112 0.50000 1.00000
  Pt4 Pt 0.37112 0.12888 0.50000 1.00000
  Ta1 Ta 0.33247 0.83247 0.00000 1.00000
  Ta2 Ta 0.83247 0.66753 0.00000 1.00000
  Ta3 Ta 0.66753 0.16753 0.00000 1.00000
  Ta4 Ta 0.16753 0.33247 0.00000 1.00000
Get direct link