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Sb

Alexandria ALEX

Alex-ID: agm005286232 · Space group: P-1 (#2)

Basic Information

Formula
Sb
Alex-ID
agm005286232
Elements
1
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
482.63
ų
Cell a
6.8964
Å
Cell b
8.2656
Å
Cell c
9.5762
Å
α angle
108.61
°
β angle
111.06
°
γ angle
84.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb
Sb
14.00 · 100.0%

Energy & Stability

Energy above hull
0.2204
eV/atom
Formation energy
0.2204
eV/atom
Corrected total energy
-54.6277
eV
Raw total energy
-54.6277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
6.3356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_459_spg2

Decomposition

Sb

Computed at

2023-05-06 20:30:46.075184

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: agm005286232).

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 agm005286232
data_agm005286232
_cell_length_a     6.89642
_cell_length_b     8.26563
_cell_length_c     9.57621
_cell_angle_alpha  108.60964
_cell_angle_beta   111.06015
_cell_angle_gamma  84.69326
_cell_volume       482.62577
_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 0.50000 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.50000 0.00000 0.50000 1.00000
  Sb5 Sb 0.38838 0.23035 0.10955 1.00000
  Sb6 Sb 0.61162 0.76965 0.89045 1.00000
  Sb7 Sb 0.89920 0.20845 0.76489 1.00000
  Sb8 Sb 0.10080 0.79155 0.23511 1.00000
  Sb9 Sb 0.00761 0.60501 0.85577 1.00000
  Sb10 Sb 0.99239 0.39499 0.14423 1.00000
  Sb11 Sb 0.59062 0.33527 0.44819 1.00000
  Sb12 Sb 0.40938 0.66473 0.55181 1.00000
  Sb13 Sb 0.24939 0.24900 0.67687 1.00000
  Sb14 Sb 0.75061 0.75100 0.32313 1.00000
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