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Sb2C

Alexandria ALEX

Alex-ID: agm005445086 · Space group: C2/m (#12)

Basic Information

Formula
Sb2C
Alex-ID
agm005445086
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.19
ų
Cell a
6.3085
Å
Cell b
6.3085
Å
Cell c
8.8818
Å
α angle
48.88
°
β angle
48.88
°
γ angle
29.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb2C
Sb
4.00 · 66.7%
C
2.00 · 33.3%

Energy & Stability

Energy above hull
0.9913
eV/atom
Formation energy
0.9913
eV/atom
Corrected total energy
-28.9893
eV
Raw total energy
-28.9893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1929
eV
DOS at Fermi level
1.3131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_145_spg12

Decomposition

C Sb

Computed at

2023-03-19 07:54:01.387874

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: agm005445086).

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 agm005445086
data_agm005445086
_cell_length_a     6.30846
_cell_length_b     6.30846
_cell_length_c     8.88179
_cell_angle_alpha  48.87536
_cell_angle_beta   48.87536
_cell_angle_gamma  29.93259
_cell_volume       129.18852
_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 0.83720 0.83720 0.60142 1.00000
  Sb2 Sb 0.58321 0.58321 0.10376 1.00000
  Sb3 Sb 0.41679 0.41679 0.89624 1.00000
  Sb4 Sb 0.16280 0.16280 0.39858 1.00000
  C1 C 0.26388 0.26388 0.83917 1.00000
  C2 C 0.73612 0.73612 0.16083 1.00000
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