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SbC4

Alexandria ALEX

Alex-ID: agm005528239 · Space group: I23 (#197)

Alexandria Database API

Basic Information

Formula
SbC4
Alex-ID
agm005528239
Elements
2
Sites
20
Space group
I23 (#197)
Crystal system
cubic
Volume
393.46
ų
Cell a
7.9954
Å
Cell b
7.9954
Å
Cell c
7.9954
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbC4
Sb
4.00 · 20.0%
C
16.00 · 80.0%

Energy & Stability

Energy above hull
2.2170
eV/atom
Formation energy
2.2170
eV/atom
Corrected total energy
-119.7317
eV
Raw total energy
-119.7317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.6459
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB4_263_spg197

Decomposition

C Sb

Computed at

2023-08-18 00:39:14

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: agm005528239).

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 agm005528239
data_agm005528239
_cell_length_a     7.99543
_cell_length_b     7.99543
_cell_length_c     7.99543
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       393.46281
_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
  Sb1 Sb 0.27437 0.27437 0.27437 1.00000
  Sb2 Sb 0.72563 0.00000 0.00000 1.00000
  Sb3 Sb 1.00000 0.72563 1.00000 1.00000
  Sb4 Sb 1.00000 1.00000 0.72563 1.00000
  C1 C 0.81516 0.81516 0.81516 1.00000
  C2 C 0.18484 0.00000 0.00000 1.00000
  C3 C 0.00000 0.18484 0.00000 1.00000
  C4 C 0.00000 0.00000 0.18484 1.00000
  C5 C 0.57943 0.57943 0.00000 1.00000
  C6 C 0.42057 0.42057 1.00000 1.00000
  C7 C 0.57943 0.00000 0.57943 1.00000
  C8 C 0.42057 1.00000 0.42057 1.00000
  C9 C 0.00000 0.57943 0.57943 1.00000
  C10 C 1.00000 0.42057 0.42057 1.00000
  C11 C 0.13610 0.63610 0.50000 1.00000
  C12 C 0.86390 0.36390 0.50000 1.00000
  C13 C 0.63610 0.50000 0.13610 1.00000
  C14 C 0.36390 0.50000 0.86390 1.00000
  C15 C 0.50000 0.13610 0.63610 1.00000
  C16 C 0.50000 0.86390 0.36390 1.00000
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