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Sr8PCl4

Alexandria ALEX

Alex-ID: agm097599802 · Space group: P1 (#1)

Basic Information

Formula
Sr8PCl4
Alex-ID
agm097599802
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
547.50
ų
Cell a
4.3858
Å
Cell b
12.4772
Å
Cell c
12.4413
Å
α angle
125.32
°
β angle
97.37
°
γ angle
90.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8PCl4
Sr
8.00 · 61.5%
P
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
-1.4339
eV/atom
Corrected total energy
-42.5819
eV
Raw total energy
-42.5819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0607
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1308_spg1

Decomposition

Sr3PCl3 Sr SrCl2

Computed at

2025-06-22 11:40:41

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: agm097599802).

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 agm097599802
data_agm097599802
_cell_length_a     4.38577
_cell_length_b     12.47725
_cell_length_c     12.44126
_cell_angle_alpha  125.31922
_cell_angle_beta   97.37208
_cell_angle_gamma  90.90630
_cell_volume       547.49736
_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 0.95556 0.05860 0.35547 1.00000
  Sr2 Sr 0.80998 0.97772 0.97617 1.00000
  Sr3 Sr 0.88411 0.47281 0.10394 1.00000
  Sr4 Sr 0.12970 0.61553 0.64513 1.00000
  Sr5 Sr 0.45397 0.30843 0.28965 1.00000
  Sr6 Sr 0.65420 0.38375 0.70919 1.00000
  Sr7 Sr 0.33364 0.72372 0.03500 1.00000
  Sr8 Sr 0.27183 0.16284 0.81343 1.00000
  P1 P 0.38305 0.01880 0.16657 1.00000
  Cl1 Cl 0.22266 0.90144 0.76146 1.00000
  Cl2 Cl 0.50192 0.08910 0.55312 1.00000
  Cl3 Cl 0.90425 0.76345 0.22413 1.00000
  Cl4 Cl 0.99514 0.52380 0.36674 1.00000
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