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Sc8C3O4

Alexandria ALEX

Alex-ID: agm005698543 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Sc8C3O4
Alex-ID
agm005698543
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.89
ų
Cell a
6.5018
Å
Cell b
6.5018
Å
Cell c
6.8072
Å
α angle
61.47
°
β angle
61.47
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8C3O4
Sc
8.00 · 53.3%
C
3.00 · 20.0%
O
4.00 · 26.7%

Energy & Stability

Energy above hull
0.2062
eV/atom
Formation energy
-1.9370
eV/atom
Corrected total energy
-127.2112
eV
Raw total energy
-124.4021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4794
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Sc8C3O Sc3CO2 Sc2CO

Computed at

2023-06-29 17:52:23.741585

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: agm005698543).

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 agm005698543
data_agm005698543
_cell_length_a     6.50178
_cell_length_b     6.50178
_cell_length_c     6.80722
_cell_angle_alpha  61.47341
_cell_angle_beta   61.47341
_cell_angle_gamma  60.00002
_cell_volume       207.89315
_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 0.23657 0.23657 0.29030 1.00000
  Sc2 Sc 0.24010 0.74244 0.27502 1.00000
  Sc3 Sc 0.74244 0.74244 0.27502 1.00000
  Sc4 Sc 0.74244 0.24010 0.27502 1.00000
  Sc5 Sc 0.76343 0.76343 0.70970 1.00000
  Sc6 Sc 0.75990 0.25756 0.72498 1.00000
  Sc7 Sc 0.25756 0.25756 0.72498 1.00000
  Sc8 Sc 0.25756 0.75990 0.72498 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.35443 0.35443 0.93672 1.00000
  O3 O 0.50000 0.50000 0.50000 1.00000
  O4 O 0.64557 0.64557 0.06328 1.00000
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