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Ta2Nb4Pt5

Alexandria ALEX

Alex-ID: agm005669089 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Nb4Pt5
Alex-ID
agm005669089
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.58
ų
Cell a
6.9485
Å
Cell b
6.9485
Å
Cell c
6.4043
Å
α angle
66.57
°
β angle
66.57
°
γ angle
44.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb4Pt5
Ta
2.00 · 18.2%
Nb
4.00 · 36.4%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3047
eV/atom
Formation energy
-0.2935
eV/atom
Corrected total energy
-97.6530
eV
Raw total energy
-97.6530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
9.6540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_318_spg12

Decomposition

TaNb4Pt5 Ta4NbPt5 Nb3Pt

Computed at

2023-06-22 05:08:46.767726

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: agm005669089).

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 agm005669089
data_agm005669089
_cell_length_a     6.94853
_cell_length_b     6.94852
_cell_length_c     6.40429
_cell_angle_alpha  66.56508
_cell_angle_beta   66.56509
_cell_angle_gamma  44.46269
_cell_volume       195.57654
_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 0.16505 0.16505 0.67937 1.00000
  Ta2 Ta 0.83495 0.83495 0.32063 1.00000
  Nb1 Nb 0.39073 0.39073 0.52767 1.00000
  Nb2 Nb 0.60927 0.60927 0.47233 1.00000
  Nb3 Nb 0.75925 0.75925 0.81535 1.00000
  Nb4 Nb 0.24075 0.24075 0.18465 1.00000
  Pt1 Pt 0.67638 0.18253 0.89020 1.00000
  Pt2 Pt 0.32362 0.81747 0.10980 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Pt4 Pt 0.18253 0.67638 0.89020 1.00000
  Pt5 Pt 0.81747 0.32362 0.10980 1.00000
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