Navigation

HEAS Data Platform · Materials Science Database

Cu2NiAu8

Alexandria ALEX

Alex-ID: agm005990026 · Space group: Cmmm (#65)

Basic Information

Formula
Cu2NiAu8
Alex-ID
agm005990026
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
187.32
ų
Cell a
4.2466
Å
Cell b
6.7671
Å
Cell c
6.7671
Å
α angle
105.58
°
β angle
89.97
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2NiAu8
Cu
2.00 · 18.2%
Ni
1.00 · 9.1%
Au
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1204
eV/atom
Formation energy
0.0760
eV/atom
Corrected total energy
-39.4863
eV
Raw total energy
-39.4863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
4.3296
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_445_spg12

Decomposition

Cu2Au5 Ni CuAu6

Computed at

2023-09-27 23:12:51

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: agm005990026).

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 agm005990026
data_agm005990026
_cell_length_a     4.24656
_cell_length_b     6.76708
_cell_length_c     6.76708
_cell_angle_alpha  105.58263
_cell_angle_beta   89.97407
_cell_angle_gamma  89.97408
_cell_volume       187.31669
_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
  Cu1 Cu 0.00000 0.61453 0.38547 1.00000
  Cu2 Cu 1.00000 0.38547 0.61453 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00005 0.95989 0.69595 1.00000
  Au2 Au 0.00005 0.69595 0.95989 1.00000
  Au3 Au 0.50018 0.67062 0.67062 1.00000
  Au4 Au 0.50000 0.24885 0.75115 1.00000
  Au5 Au 0.50000 0.75115 0.24885 1.00000
  Au6 Au 0.49982 0.32938 0.32938 1.00000
  Au7 Au 0.99995 0.30405 0.04011 1.00000
  Au8 Au 0.99995 0.04011 0.30405 1.00000
Get direct link