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SbC

Alexandria ALEX

Alex-ID: agm004448965 · Space group: Pmmn (#59)

Basic Information

Formula
SbC
Alex-ID
agm004448965
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
203.23
ų
Cell a
3.5272
Å
Cell b
4.8040
Å
Cell c
11.9936
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbC
Sb
6.00 · 50.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
1.2307
eV/atom
Formation energy
1.2307
eV/atom
Corrected total energy
-65.3088
eV
Raw total energy
-65.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2214_spg59

Decomposition

C Sb

Computed at

2022-05-29 16:46:38.355373

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: agm004448965).

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 agm004448965
data_agm004448965
_cell_length_a     3.52721
_cell_length_b     4.80399
_cell_length_c     11.99360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.22773
_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 0.74101 0.81911 1.00000
  Sb2 Sb 0.50000 0.25899 0.68089 1.00000
  Sb3 Sb 0.50000 0.25899 0.31911 1.00000
  Sb4 Sb 0.00000 0.74101 0.18089 1.00000
  Sb5 Sb 0.00000 0.75726 0.50000 1.00000
  Sb6 Sb 0.50000 0.24274 0.00000 1.00000
  C1 C 0.00000 0.99731 0.64951 1.00000
  C2 C 0.50000 0.00269 0.85049 1.00000
  C3 C 0.50000 0.00269 0.14951 1.00000
  C4 C 0.00000 0.99731 0.35049 1.00000
  C5 C 0.00000 0.51377 0.00000 1.00000
  C6 C 0.50000 0.48623 0.50000 1.00000
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