Navigation

HEAS Data Platform · Materials Science Database

Ta5Nb6Pt

Alexandria ALEX

Alex-ID: agm014502145 · Space group: Immm (#71)

Basic Information

Formula
Ta5Nb6Pt
Alex-ID
agm014502145
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
214.98
ų
Cell a
7.1706
Å
Cell b
7.1706
Å
Cell c
7.1706
Å
α angle
141.85
°
β angle
98.79
°
γ angle
93.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Nb6Pt
Ta
5.00 · 41.7%
Nb
6.00 · 50.0%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1406
eV/atom
Corrected total energy
-127.4566
eV
Raw total energy
-127.4566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9338
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_85_spg71

Decomposition

Ta2Nb TaNb4 Ta4Nb3Pt

Computed at

2025-03-05 06:48:09

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: agm014502145).

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 agm014502145
data_agm014502145
_cell_length_a     7.17059
_cell_length_b     7.17059
_cell_length_c     7.17059
_cell_angle_alpha  141.84573
_cell_angle_beta   98.79497
_cell_angle_gamma  93.48291
_cell_volume       214.97566
_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 0.83440 0.83440 0.00000 1.00000
  Ta2 Ta 0.66479 0.16479 0.50000 1.00000
  Ta3 Ta 0.50000 0.50000 0.00000 1.00000
  Ta4 Ta 0.33521 0.83521 0.50000 1.00000
  Ta5 Ta 0.16560 0.16560 0.00000 1.00000
  Nb1 Nb 0.41808 0.66804 0.75004 1.00000
  Nb2 Nb 0.91801 0.66804 0.24996 1.00000
  Nb3 Nb 0.24890 0.00000 0.24890 1.00000
  Nb4 Nb 0.75110 0.00000 0.75110 1.00000
  Nb5 Nb 0.08199 0.33196 0.75004 1.00000
  Nb6 Nb 0.58192 0.33196 0.24996 1.00000
  Pt1 Pt 0.00000 0.50000 0.50000 1.00000
Get direct link