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Sb2C

Alexandria ALEX

Alex-ID: agm005445093 · Space group: Imma (#74)

Basic Information

Formula
Sb2C
Alex-ID
agm005445093
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
131.04
ų
Cell a
13.1741
Å
Cell b
13.1742
Å
Cell c
13.1742
Å
α angle
166.15
°
β angle
166.15
°
γ angle
19.64
°

Composition

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

Energy & Stability

Energy above hull
1.2550
eV/atom
Formation energy
1.2550
eV/atom
Corrected total energy
-27.4074
eV
Raw total energy
-27.4074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
3.5461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2007_spg74

Decomposition

C Sb

Computed at

2023-03-22 18:16:45.118842

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: agm005445093).

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 agm005445093
data_agm005445093
_cell_length_a     13.17407
_cell_length_b     13.17424
_cell_length_c     13.17424
_cell_angle_alpha  166.14726
_cell_angle_beta   166.14978
_cell_angle_gamma  19.63732
_cell_volume       131.03698
_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 0.32517 0.07503 0.25014 1.00000
  Sb2 Sb 0.67483 0.92497 0.74986 1.00000
  Sb3 Sb 0.44301 0.19311 0.24990 1.00000
  Sb4 Sb 0.55699 0.80689 0.75010 1.00000
  C1 C 0.81387 0.56406 0.24980 1.00000
  C2 C 0.18613 0.43594 0.75020 1.00000
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