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Nb(AlAu4)2

Alexandria ALEX

Alex-ID: agm006026976 · Space group: C2/m (#12)

Basic Information

Formula
Nb(AlAu4)2
Alex-ID
agm006026976
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.23
ų
Cell a
2.9076
Å
Cell b
7.4463
Å
Cell c
10.3992
Å
α angle
60.95
°
β angle
81.89
°
γ angle
90.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(AlAu4)2
Nb
1.00 · 9.1%
Al
2.00 · 18.2%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.1326
eV/atom
Corrected total energy
-45.2379
eV
Raw total energy
-45.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3976
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_1216_spg12

Decomposition

Al3Au8 AlAu4 NbAu2

Computed at

2023-09-24 12:52:43

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: agm006026976).

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 agm006026976
data_agm006026976
_cell_length_a     2.90762
_cell_length_b     7.44628
_cell_length_c     10.39922
_cell_angle_alpha  60.95140
_cell_angle_beta   81.89368
_cell_angle_gamma  90.08559
_cell_volume       194.22599
_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 0.99946 0.00043 0.96985 1.00000
  Al1 Al 0.27613 0.33822 0.41813 1.00000
  Al2 Al 0.72288 0.66178 0.52128 1.00000
  Au1 Au 0.90226 0.54399 0.16677 1.00000
  Au2 Au 0.17919 0.89664 0.60965 1.00000
  Au3 Au 0.34979 0.79353 0.27035 1.00000
  Au4 Au 0.45860 0.26409 0.05158 1.00000
  Au5 Au 0.64929 0.20698 0.66895 1.00000
  Au6 Au 0.81988 0.10349 0.32974 1.00000
  Au7 Au 0.09672 0.45641 0.77266 1.00000
  Au8 Au 0.54048 0.73730 0.88771 1.00000
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