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Sc4C2F3

Alexandria ALEX

Alex-ID: agm005692848 · Space group: P-3m1 (#164)

Basic Information

Formula
Sc4C2F3
Alex-ID
agm005692848
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
124.83
ų
Cell a
3.2996
Å
Cell b
3.2996
Å
Cell c
13.2388
Å
α angle
90.04
°
β angle
89.96
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4C2F3
Sc
4.00 · 44.4%
C
2.00 · 22.2%
F
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-2.2387
eV/atom
Corrected total energy
-68.1836
eV
Raw total energy
-68.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Sc4C2F Sc2CF2

Computed at

2023-06-26 19:43:52.872055

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: agm005692848).

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 agm005692848
data_agm005692848
_cell_length_a     3.29965
_cell_length_b     3.29965
_cell_length_c     13.23885
_cell_angle_alpha  90.04142
_cell_angle_beta   89.95858
_cell_angle_gamma  120.00227
_cell_volume       124.82632
_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 0.33366 0.66634 0.87781 1.00000
  Sc2 Sc 0.99932 0.00068 0.30680 1.00000
  Sc3 Sc 0.00068 0.99932 0.69320 1.00000
  Sc4 Sc 0.66634 0.33366 0.12219 1.00000
  C1 C 0.66715 0.33285 0.79223 1.00000
  C2 C 0.33285 0.66715 0.20777 1.00000
  F1 F 0.66584 0.33416 0.39343 1.00000
  F2 F 0.00000 0.00000 0.00000 1.00000
  F3 F 0.33416 0.66584 0.60657 1.00000
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