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AuC

Alexandria ALEX

Alex-ID: agm004449572 · Space group: Pmn2_1 (#31)

Basic Information

Formula
AuC
Alex-ID
agm004449572
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
196.93
ų
Cell a
8.9628
Å
Cell b
3.7907
Å
Cell c
5.7964
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AuC
Au
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
1.9475
eV/atom
Formation energy
1.9475
eV/atom
Corrected total energy
-51.6374
eV
Raw total energy
-51.6374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2159_spg31

Decomposition

C Au

Computed at

2022-05-29 15:54:39.012413

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: agm004449572).

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 agm004449572
data_agm004449572
_cell_length_a     8.96283
_cell_length_b     3.79066
_cell_length_c     5.79637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.93191
_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 0.77600 0.14868 0.29905 1.00000
  Au2 Au 0.72400 0.85132 0.79905 1.00000
  Au3 Au 0.22400 0.14868 0.29905 1.00000
  Au4 Au 0.27600 0.85132 0.79905 1.00000
  Au5 Au 0.00000 0.51133 0.64433 1.00000
  Au6 Au 0.50000 0.48867 0.14433 1.00000
  C1 C 0.77759 0.34674 0.65178 1.00000
  C2 C 0.72241 0.65326 0.15178 1.00000
  C3 C 0.22241 0.34674 0.65178 1.00000
  C4 C 0.27759 0.65326 0.15178 1.00000
  C5 C 0.00000 0.01246 0.45599 1.00000
  C6 C 0.50000 0.98754 0.95599 1.00000
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