Navigation

HEAS Data Platform · Materials Science Database

Sr8P5

Alexandria ALEX

Alex-ID: agm005538652 · Space group: C2/m (#12)

Basic Information

Formula
Sr8P5
Alex-ID
agm005538652
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
496.72
ų
Cell a
8.9725
Å
Cell b
8.9725
Å
Cell c
8.4158
Å
α angle
104.11
°
β angle
107.10
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8P5
Sr
8.00 · 61.5%
P
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0719
eV/atom
Formation energy
-0.9425
eV/atom
Corrected total energy
-52.8183
eV
Raw total energy
-52.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1062
eV
DOS at Fermi level
2.6987
Total magnetisation
0.4351
μB

Additional Information

Prototype ID

A5B8_13_spg12

Decomposition

Sr3P2 Sr

Computed at

2023-05-29 13:44:42.613596

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: agm005538652).

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 agm005538652
data_agm005538652
_cell_length_a     8.97252
_cell_length_b     8.97252
_cell_length_c     8.41583
_cell_angle_alpha  104.10687
_cell_angle_beta   107.10265
_cell_angle_gamma  119.70615
_cell_volume       496.72265
_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 0.30462 0.00613 0.31075 1.00000
  Sr2 Sr 0.69538 0.99387 0.68925 1.00000
  Sr3 Sr 0.80551 0.46353 0.26905 1.00000
  Sr4 Sr 0.19449 0.53647 0.73095 1.00000
  Sr5 Sr 0.84242 0.00354 0.28188 1.00000
  Sr6 Sr 0.72166 0.56054 0.71812 1.00000
  Sr7 Sr 0.27834 0.43946 0.28188 1.00000
  Sr8 Sr 0.15758 0.99646 0.71812 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75634 0.25634 0.50000 1.00000
  P3 P 0.24366 0.74366 0.50000 1.00000
  P4 P 0.70968 0.71022 0.41991 1.00000
  P5 P 0.29032 0.28978 0.58009 1.00000
Get direct link