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Nb(PtAu)2

Alexandria ALEX

Alex-ID: agm002936617 · Space group: I4/mmm (#139)

Basic Information

Formula
Nb(PtAu)2
Alex-ID
agm002936617
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
93.70
ų
Cell a
3.7391
Å
Cell b
3.7391
Å
Cell c
7.2047
Å
α angle
74.96
°
β angle
74.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(PtAu)2
Nb
1.00 · 20.0%
Au
2.00 · 40.0%
Pt
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7547
eV/atom
Formation energy
0.3424
eV/atom
Corrected total energy
-27.0886
eV
Raw total energy
-27.0886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7228
Total magnetisation
1.1281
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

NbPt2 Au

Computed at

2016-12-08 20:24:13

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: agm002936617).

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 agm002936617
data_agm002936617
_cell_length_a     3.73912
_cell_length_b     3.73912
_cell_length_c     7.20469
_cell_angle_alpha  74.96007
_cell_angle_beta   74.96007
_cell_angle_gamma  90.00000
_cell_volume       93.70113
_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
  Au1 Au 0.40130 0.40130 0.19740 1.00000
  Au2 Au 0.59870 0.59870 0.80260 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.25000 0.75000 0.50000 1.00000
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