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VCuAu4

Alexandria ALEX

Alex-ID: agm003743554 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
VCuAu4
Alex-ID
agm003743554
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
234.17
ų
Cell a
5.3501
Å
Cell b
5.3501
Å
Cell c
9.2230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCuAu4
V
2.00 · 16.7%
Cu
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
0.2023
eV/atom
Corrected total energy
-50.3486
eV
Raw total energy
-50.3486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.3109
Total magnetisation
4.7179
μB

Additional Information

Prototype ID

ABC4_1125_spg65

Decomposition

Cu2Au5 V7Au CuAu6

Computed at

2022-04-19 08:46:52.945636

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: agm003743554).

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 agm003743554
data_agm003743554
_cell_length_a     5.35011
_cell_length_b     5.35011
_cell_length_c     9.22303
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.50097
_cell_volume       234.16584
_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
  V1 V 0.49994 0.49994 0.75000 1.00000
  V2 V 0.50006 0.50006 0.25000 1.00000
  Cu1 Cu 0.99967 0.99967 0.75000 1.00000
  Cu2 Cu 0.00033 0.00033 0.25000 1.00000
  Au1 Au 0.50044 0.00030 0.25000 1.00000
  Au2 Au 0.49956 0.99970 0.75000 1.00000
  Au3 Au 0.00030 0.50044 0.25000 1.00000
  Au4 Au 0.99970 0.49956 0.75000 1.00000
  Au5 Au 0.75030 0.75030 0.49995 1.00000
  Au6 Au 0.24970 0.24970 0.99995 1.00000
  Au7 Au 0.75030 0.75030 0.00005 1.00000
  Au8 Au 0.24970 0.24970 0.50005 1.00000
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