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Sc8Au6C

Alexandria ALEX

Alex-ID: agm072570352 · Space group: P-1 (#2)

Basic Information

Formula
Sc8Au6C
Alex-ID
agm072570352
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
294.32
ų
Cell a
5.9775
Å
Cell b
7.4281
Å
Cell c
7.7764
Å
α angle
64.42
°
β angle
71.83
°
γ angle
77.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8Au6C
Sc
8.00 · 53.3%
Au
6.00 · 40.0%
C
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.7060
eV/atom
Corrected total energy
-90.1300
eV
Raw total energy
-90.1300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
10.9002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_202_spg2

Decomposition

Sc3AuC ScAu

Computed at

2024-10-05 14:48:17.650251

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: agm072570352).

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 agm072570352
data_agm072570352
_cell_length_a     5.97747
_cell_length_b     7.42811
_cell_length_c     7.77639
_cell_angle_alpha  64.41902
_cell_angle_beta   71.83064
_cell_angle_gamma  77.09220
_cell_volume       294.31660
_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
  Sc1 Sc 0.13823 0.15938 0.15874 1.00000
  Sc2 Sc 0.86177 0.84062 0.84126 1.00000
  Sc3 Sc 0.13503 0.43048 0.68327 1.00000
  Sc4 Sc 0.38804 0.70289 0.21486 1.00000
  Sc5 Sc 0.55752 0.22654 0.42711 1.00000
  Sc6 Sc 0.86497 0.56952 0.31673 1.00000
  Sc7 Sc 0.61196 0.29711 0.78514 1.00000
  Sc8 Sc 0.44248 0.77346 0.57289 1.00000
  Au1 Au 0.94837 0.82445 0.47505 1.00000
  Au2 Au 0.74639 0.44282 0.02350 1.00000
  Au3 Au 0.29251 0.00012 0.84917 1.00000
  Au4 Au 0.05163 0.17555 0.52495 1.00000
  Au5 Au 0.25361 0.55718 0.97650 1.00000
  Au6 Au 0.70749 0.99988 0.15083 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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