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SbP

Alexandria ALEX

Alex-ID: agm002124404 · Space group: C2/m (#12)

Basic Information

Formula
SbP
Alex-ID
agm002124404
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
224.94
ų
Cell a
6.1683
Å
Cell b
3.2200
Å
Cell c
11.7934
Å
α angle
90.00
°
β angle
106.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SbP
Sb
4.00 · 50.0%
P
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0784
eV/atom
Formation energy
0.0784
eV/atom
Corrected total energy
-37.5021
eV
Raw total energy
-37.5020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0694
eV
DOS at Fermi level
2.0918
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_851_spg12

Decomposition

P Sb

Computed at

2021-11-12 23:42:14.643238

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: agm002124404).

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 agm002124404
data_agm002124404
_cell_length_a     6.16829
_cell_length_b     3.21997
_cell_length_c     11.79342
_cell_angle_alpha  90.00000
_cell_angle_beta   106.19460
_cell_angle_gamma  90.00000
_cell_volume       224.94332
_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 0.25858 0.00000 0.50666 1.00000
  Sb2 Sb 0.74142 0.00000 0.49334 1.00000
  Sb3 Sb 0.25858 0.50000 0.00666 1.00000
  Sb4 Sb 0.74142 0.50000 0.99334 1.00000
  P1 P 0.62884 0.00000 0.26387 1.00000
  P2 P 0.37116 0.00000 0.73613 1.00000
  P3 P 0.62884 0.50000 0.76387 1.00000
  P4 P 0.37116 0.50000 0.23613 1.00000
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