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Sr4SbP2

Alexandria ALEX

Alex-ID: agm005995039 · Space group: I-42d (#122)

Basic Information

Formula
Sr4SbP2
Alex-ID
agm005995039
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
436.34
ų
Cell a
8.2704
Å
Cell b
8.2733
Å
Cell c
8.2808
Å
α angle
109.07
°
β angle
109.05
°
γ angle
110.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4SbP2
Sr
8.00 · 57.1%
Sb
2.00 · 14.3%
P
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0835
eV/atom
Formation energy
-0.9781
eV/atom
Corrected total energy
-57.0943
eV
Raw total energy
-57.0943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

Sr3SbP SrP

Computed at

2023-10-14 14:40:17

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: agm005995039).

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 agm005995039
data_agm005995039
_cell_length_a     8.27045
_cell_length_b     8.27330
_cell_length_c     8.28079
_cell_angle_alpha  109.06644
_cell_angle_beta   109.05221
_cell_angle_gamma  110.25408
_cell_volume       436.34452
_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 0.13647 0.74067 0.74434 1.00000
  Sr2 Sr 0.75414 0.50942 0.89561 1.00000
  Sr3 Sr 0.99576 0.39173 0.25535 1.00000
  Sr4 Sr 0.60854 0.86381 0.60439 1.00000
  Sr5 Sr 0.25918 0.00372 0.39566 1.00000
  Sr6 Sr 0.61352 0.85808 0.10433 1.00000
  Sr7 Sr 0.14213 0.24633 0.75566 1.00000
  Sr8 Sr 0.49039 0.38637 0.24466 1.00000
  Sb1 Sb 0.75001 0.24984 0.49990 1.00000
  Sb2 Sb 0.00012 0.99995 0.00011 1.00000
  P1 P 0.25193 0.62485 0.12705 1.00000
  P2 P 0.49796 0.12520 0.87297 1.00000
  P3 P 0.87486 0.74778 0.37294 1.00000
  P4 P 0.37499 0.50224 0.62703 1.00000
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