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Ta4Nb2Pt5

Alexandria ALEX

Alex-ID: agm005669075 · Space group: C2/m (#12)

Basic Information

Formula
Ta4Nb2Pt5
Alex-ID
agm005669075
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.67
ų
Cell a
6.7693
Å
Cell b
6.7693
Å
Cell c
6.9583
Å
α angle
62.20
°
β angle
62.20
°
γ angle
45.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Nb2Pt5
Ta
4.00 · 36.4%
Nb
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3060
eV/atom
Formation energy
-0.2940
eV/atom
Corrected total energy
-101.2244
eV
Raw total energy
-101.2244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
4.1164
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_318_spg12

Decomposition

Ta4NbPt5 Ta11Pt4 Nb3Pt

Computed at

2023-06-22 04:58:07.372402

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: agm005669075).

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 agm005669075
data_agm005669075
_cell_length_a     6.76925
_cell_length_b     6.76925
_cell_length_c     6.95825
_cell_angle_alpha  62.19783
_cell_angle_beta   62.19783
_cell_angle_gamma  45.65426
_cell_volume       196.66613
_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 0.41083 0.41083 0.45122 1.00000
  Ta2 Ta 0.58917 0.58917 0.54878 1.00000
  Ta3 Ta 0.74769 0.74769 0.69940 1.00000
  Ta4 Ta 0.25231 0.25231 0.30060 1.00000
  Nb1 Nb 0.10660 0.10660 0.77795 1.00000
  Nb2 Nb 0.89340 0.89340 0.22205 1.00000
  Pt1 Pt 0.62650 0.13292 0.88700 1.00000
  Pt2 Pt 0.37350 0.86708 0.11300 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.13292 0.62650 0.88700 1.00000
  Pt5 Pt 0.86708 0.37350 0.11300 1.00000
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