Navigation

HEAS Data Platform · Materials Science Database

Sr3SbP

Alexandria ALEX

Alex-ID: agm059235403 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Sr3SbP
Alex-ID
agm059235403
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
736.61
ų
Cell a
7.8516
Å
Cell b
8.3355
Å
Cell c
11.2551
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3SbP
Sr
12.00 · 60.0%
Sb
4.00 · 20.0%
P
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0672
eV/atom
Corrected total energy
-79.7463
eV
Raw total energy
-79.7463
eV

Electronic Structure

Indirect band gap
1.0172
eV
Direct band gap
1.0172
eV
DOS at Fermi level
-0.0148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_53_spg62

Decomposition

Sr3SbP

Computed at

2025-01-01 03:55:46

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: agm059235403).

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 agm059235403
data_agm059235403
_cell_length_a     7.85158
_cell_length_b     8.33548
_cell_length_c     11.25512
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       736.61053
_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
  Sr1 Sr 0.80886 0.19445 0.55835 1.00000
  Sr2 Sr 0.30886 0.30555 0.05835 1.00000
  Sr3 Sr 0.19114 0.80555 0.44165 1.00000
  Sr4 Sr 0.69114 0.69445 0.94165 1.00000
  Sr5 Sr 0.80886 0.19445 0.94165 1.00000
  Sr6 Sr 0.30886 0.30555 0.44165 1.00000
  Sr7 Sr 0.19114 0.80555 0.05835 1.00000
  Sr8 Sr 0.69114 0.69445 0.55835 1.00000
  Sr9 Sr 0.38537 0.04877 0.75000 1.00000
  Sr10 Sr 0.88537 0.45123 0.25000 1.00000
  Sr11 Sr 0.61463 0.95123 0.25000 1.00000
  Sr12 Sr 0.11463 0.54877 0.75000 1.00000
  Sb1 Sb 0.52191 0.42828 0.75000 1.00000
  Sb2 Sb 0.02191 0.07172 0.25000 1.00000
  Sb3 Sb 0.47809 0.57172 0.25000 1.00000
  Sb4 Sb 0.97809 0.92828 0.75000 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  P3 P 0.00000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
Get direct link