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Sb5C3

Alexandria ALEX

Alex-ID: agm005490517 · Space group: Cmmm (#65)

Basic Information

Formula
Sb5C3
Alex-ID
agm005490517
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
158.50
ų
Cell a
6.6148
Å
Cell b
6.6148
Å
Cell c
3.9292
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb5C3
Sb
5.00 · 62.5%
C
3.00 · 37.5%

Energy & Stability

Energy above hull
1.6964
eV/atom
Formation energy
1.6964
eV/atom
Corrected total energy
-34.7124
eV
Raw total energy
-34.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4495
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5_33_spg65

Decomposition

C Sb

Computed at

2023-03-18 15:56:07.144225

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: agm005490517).

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 agm005490517
data_agm005490517
_cell_length_a     6.61479
_cell_length_b     6.61479
_cell_length_c     3.92924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.79134
_cell_volume       158.50206
_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 0.00000 0.00000 0.00000 1.00000
  Sb2 Sb 0.00000 0.50000 0.00000 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.30812 0.30812 0.50000 1.00000
  Sb5 Sb 0.69188 0.69188 0.50000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.67925 0.32075 0.50000 1.00000
  C3 C 0.32075 0.67925 0.50000 1.00000
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