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Sb8C

Alexandria ALEX

Alex-ID: agm005504209 · Space group: I4/mmm (#139)

Basic Information

Formula
Sb8C
Alex-ID
agm005504209
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
243.30
ų
Cell a
8.4286
Å
Cell b
8.4286
Å
Cell c
8.4286
Å
α angle
92.60
°
β angle
92.60
°
γ angle
155.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb8C
Sb
8.00 · 88.9%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.6453
eV/atom
Formation energy
0.6453
eV/atom
Corrected total energy
-36.3950
eV
Raw total energy
-36.3950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1004
eV
DOS at Fermi level
4.2253
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_3_spg139

Decomposition

C Sb

Computed at

2023-03-19 12:24:33.119695

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: agm005504209).

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 agm005504209
data_agm005504209
_cell_length_a     8.42858
_cell_length_b     8.42858
_cell_length_c     8.42858
_cell_angle_alpha  92.59551
_cell_angle_beta   92.59551
_cell_angle_gamma  155.42679
_cell_volume       243.29992
_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 0.62601 0.37399 0.00000 1.00000
  Sb2 Sb 0.37399 0.62601 0.00000 1.00000
  Sb3 Sb 0.00000 0.65515 0.65515 1.00000
  Sb4 Sb 0.37399 0.37399 0.74798 1.00000
  Sb5 Sb 0.65515 0.00000 0.65515 1.00000
  Sb6 Sb 0.62601 0.62601 0.25202 1.00000
  Sb7 Sb 0.00000 0.34485 0.34485 1.00000
  Sb8 Sb 0.34485 0.00000 0.34485 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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