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Nb4Pt3Au4

Alexandria ALEX

Alex-ID: agm009643487 · Space group: Immm (#71)

Basic Information

Formula
Nb4Pt3Au4
Alex-ID
agm009643487
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
187.24
ų
Cell a
16.0151
Å
Cell b
16.0151
Å
Cell c
16.0151
Å
α angle
169.68
°
β angle
165.26
°
γ angle
18.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Pt3Au4
Nb
4.00 · 36.4%
Pt
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0187
eV/atom
Formation energy
-0.3627
eV/atom
Corrected total energy
-75.6426
eV
Raw total energy
-75.6426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
5.9620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_138_spg2

Decomposition

NbPt NbAu3 Au

Computed at

2024-04-19 12:35:22.887902

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: agm009643487).

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 agm009643487
data_agm009643487
_cell_length_a     16.01511
_cell_length_b     16.01511
_cell_length_c     16.01511
_cell_angle_alpha  169.67593
_cell_angle_beta   165.26410
_cell_angle_gamma  18.02559
_cell_volume       187.23701
_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 0.45491 0.45491 0.00000 1.00000
  Nb2 Nb 0.54509 0.54509 0.00000 1.00000
  Nb3 Nb 0.17930 0.17930 0.00000 1.00000
  Nb4 Nb 0.82070 0.82070 0.00000 1.00000
  Pt1 Pt 0.36246 0.36246 0.00000 1.00000
  Pt2 Pt 0.63754 0.63754 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.90979 0.90979 0.00000 1.00000
  Au2 Au 0.72698 0.72698 0.00000 1.00000
  Au3 Au 0.27302 0.27302 0.00000 1.00000
  Au4 Au 0.09021 0.09021 0.00000 1.00000
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