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HEAS Data Platform · Materials Science Database

Sc8C4O3F

Alexandria ALEX

Alex-ID: agm044675028 · Space group: R-3m (#166)

Basic Information

Formula
Sc8C4O3F
Alex-ID
agm044675028
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.06
ų
Cell a
6.5355
Å
Cell b
6.5355
Å
Cell c
6.5355
Å
α angle
59.93
°
β angle
59.93
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8C4O3F
Sc
8.00 · 50.0%
C
4.00 · 25.0%
O
3.00 · 18.8%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0124
eV/atom
Formation energy
-2.0110
eV/atom
Corrected total energy
-136.0196
eV
Raw total energy
-133.9128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Sc4C2F Sc2CO Sc2CF2

Computed at

2024-10-15 19:53:06.966706

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: agm044675028).

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 agm044675028
data_agm044675028
_cell_length_a     6.53550
_cell_length_b     6.53550
_cell_length_c     6.53550
_cell_angle_alpha  59.92650
_cell_angle_beta   59.92650
_cell_angle_gamma  59.92650
_cell_volume       197.05965
_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 0.26007 0.26007 0.74794 1.00000
  Sc2 Sc 0.26007 0.74794 0.26007 1.00000
  Sc3 Sc 0.24610 0.24610 0.24610 1.00000
  Sc4 Sc 0.74794 0.26007 0.26007 1.00000
  Sc5 Sc 0.25206 0.73993 0.73993 1.00000
  Sc6 Sc 0.75390 0.75390 0.75390 1.00000
  Sc7 Sc 0.73993 0.25206 0.73993 1.00000
  Sc8 Sc 0.73993 0.73993 0.25206 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.00000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.00000 0.50000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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