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Au5C4

Alexandria ALEX

Alex-ID: agm005503303 · Space group: I4/mmm (#139)

Basic Information

Formula
Au5C4
Alex-ID
agm005503303
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.23
ų
Cell a
6.0729
Å
Cell b
6.0729
Å
Cell c
6.0729
Å
α angle
112.29
°
β angle
112.29
°
γ angle
103.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Au5C4
Au
5.00 · 55.6%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
1.0927
eV/atom
Formation energy
1.0927
eV/atom
Corrected total energy
-43.4484
eV
Raw total energy
-43.4484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4123
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_106_spg139

Decomposition

C Au

Computed at

2023-03-19 12:40:21.154299

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: agm005503303).

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 agm005503303
data_agm005503303
_cell_length_a     6.07285
_cell_length_b     6.07285
_cell_length_c     6.07285
_cell_angle_alpha  112.29147
_cell_angle_beta   112.29147
_cell_angle_gamma  103.96702
_cell_volume       171.22975
_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
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.70874 0.29126 0.00000 1.00000
  Au3 Au 0.29126 0.70874 0.00000 1.00000
  Au4 Au 0.29126 0.29126 0.58252 1.00000
  Au5 Au 0.70874 0.70874 0.41748 1.00000
  C1 C 0.59516 0.00000 0.59516 1.00000
  C2 C 0.40484 0.00000 0.40484 1.00000
  C3 C 0.00000 0.40484 0.40484 1.00000
  C4 C 0.00000 0.59516 0.59516 1.00000
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