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Sr3SbP

Alexandria ALEX

Alex-ID: agm005754223 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr3SbP
Alex-ID
agm005754223
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
697.04
ų
Cell a
8.9715
Å
Cell b
8.4939
Å
Cell c
9.2643
Å
α angle
90.00
°
β angle
80.88
°
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
0.0532
eV/atom
Formation energy
-1.0140
eV/atom
Corrected total energy
-78.6830
eV
Raw total energy
-78.6830
eV

Electronic Structure

Indirect band gap
0.7166
eV
Direct band gap
0.7177
eV
DOS at Fermi level
-0.1773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4869_spg14

Decomposition

Sr3SbP

Computed at

2023-07-05 11:51:30.727141

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: agm005754223).

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 agm005754223
data_agm005754223
_cell_length_a     8.97151
_cell_length_b     8.49387
_cell_length_c     9.26429
_cell_angle_alpha  89.99994
_cell_angle_beta   80.87939
_cell_angle_gamma  89.99982
_cell_volume       697.03939
_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 0.42041 0.11581 0.76158 1.00000
  Sr2 Sr 0.57959 0.88419 0.23842 1.00000
  Sr3 Sr 0.07959 0.61581 0.23842 1.00000
  Sr4 Sr 0.92041 0.38419 0.76158 1.00000
  Sr5 Sr 0.51769 0.70403 0.86780 1.00000
  Sr6 Sr 0.48231 0.29597 0.13220 1.00000
  Sr7 Sr 0.98231 0.20403 0.13219 1.00000
  Sr8 Sr 0.01769 0.79597 0.86781 1.00000
  Sr9 Sr 0.78136 0.99991 0.55119 1.00000
  Sr10 Sr 0.21864 0.00009 0.44881 1.00000
  Sr11 Sr 0.71864 0.49991 0.44881 1.00000
  Sr12 Sr 0.28136 0.50009 0.55119 1.00000
  Sb1 Sb 0.73515 0.06510 0.91246 1.00000
  Sb2 Sb 0.26485 0.93490 0.08754 1.00000
  Sb3 Sb 0.76485 0.56510 0.08754 1.00000
  Sb4 Sb 0.23515 0.43490 0.91246 1.00000
  P1 P 0.49166 0.78209 0.55792 1.00000
  P2 P 0.50834 0.21791 0.44208 1.00000
  P3 P 0.00834 0.28209 0.44207 1.00000
  P4 P 0.99166 0.71791 0.55793 1.00000
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