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SbP

Alexandria ALEX

Alex-ID: agm002124403 · Space group: P-1 (#2)

Basic Information

Formula
SbP
Alex-ID
agm002124403
Elements
2
Sites
4
Space group
P-1 (#2)
Crystal system
triclinic
Volume
110.79
ų
Cell a
3.2099
Å
Cell b
6.0608
Å
Cell c
6.5702
Å
α angle
107.11
°
β angle
103.67
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbP
Sb
2.00 · 50.0%
P
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0901
eV/atom
Formation energy
0.0901
eV/atom
Corrected total energy
-18.7042
eV
Raw total energy
-18.7042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
1.0333
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1197_spg8

Decomposition

P Sb

Computed at

2021-11-12 23:42:05.228095

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: agm002124403).

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 agm002124403
data_agm002124403
_cell_length_a     3.20993
_cell_length_b     6.06077
_cell_length_c     6.57017
_cell_angle_alpha  107.10960
_cell_angle_beta   103.67198
_cell_angle_gamma  105.29937
_cell_volume       110.78834
_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 0.62597 0.02483 0.73734 1.00000
  Sb2 Sb 0.37403 0.97517 0.26266 1.00000
  P1 P 0.66337 0.45197 0.37043 1.00000
  P2 P 0.33663 0.54803 0.62957 1.00000
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