Navigation

HEAS Data Platform · Materials Science Database

Sb

Alexandria ALEX

Alex-ID: agm005221192 · Space group: C2/m (#12)

Basic Information

Formula
Sb
Alex-ID
agm005221192
Elements
1
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.54
ų
Cell a
7.3538
Å
Cell b
6.1956
Å
Cell c
11.3678
Å
α angle
74.05
°
β angle
87.36
°
γ angle
65.18
°

Composition

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

Energy & Stability

Energy above hull
0.1219
eV/atom
Formation energy
0.1219
eV/atom
Corrected total energy
-56.0068
eV
Raw total energy
-56.0068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
6.8071
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A_631_spg12

Decomposition

Sb

Computed at

2023-05-06 20:50:31.845447

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: agm005221192).

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 agm005221192
data_agm005221192
_cell_length_a     7.35383
_cell_length_b     6.19564
_cell_length_c     11.36781
_cell_angle_alpha  74.04543
_cell_angle_beta   87.36218
_cell_angle_gamma  65.17517
_cell_volume       450.53832
_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 0.50000 0.50000 0.50000 1.00000
  Sb3 Sb 0.50000 0.00000 0.50000 1.00000
  Sb4 Sb 0.00000 0.50000 0.00000 1.00000
  Sb5 Sb 0.36079 0.12734 0.88679 1.00000
  Sb6 Sb 0.63921 0.87266 0.11321 1.00000
  Sb7 Sb 0.10149 0.13489 0.62410 1.00000
  Sb8 Sb 0.89851 0.86511 0.37590 1.00000
  Sb9 Sb 0.28188 0.74032 0.23768 1.00000
  Sb10 Sb 0.71812 0.25968 0.76232 1.00000
  Sb11 Sb 0.10162 0.63991 0.62494 1.00000
  Sb12 Sb 0.89838 0.36009 0.37506 1.00000
  Sb13 Sb 0.71721 0.76020 0.76269 1.00000
  Sb14 Sb 0.28279 0.23980 0.23731 1.00000
Get direct link