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Sr5P

Alexandria ALEX

Alex-ID: agm005474683 · Space group: C2/m (#12)

Basic Information

Formula
Sr5P
Alex-ID
agm005474683
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.36
ų
Cell a
7.4413
Å
Cell b
7.4413
Å
Cell c
10.2782
Å
α angle
64.85
°
β angle
64.85
°
γ angle
31.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5P
Sr
5.00 · 83.3%
P
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1261
eV/atom
Formation energy
-0.3135
eV/atom
Corrected total energy
-15.7385
eV
Raw total energy
-15.7385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

Sr3P2 Sr

Computed at

2023-03-21 18:12:39.872895

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: agm005474683).

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 agm005474683
data_agm005474683
_cell_length_a     7.44135
_cell_length_b     7.44135
_cell_length_c     10.27823
_cell_angle_alpha  64.84662
_cell_angle_beta   64.84662
_cell_angle_gamma  31.30568
_cell_volume       265.35872
_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 0.16809 0.16809 0.22974 1.00000
  Sr2 Sr 0.83191 0.83191 0.77026 1.00000
  Sr3 Sr 0.88790 0.88790 0.39122 1.00000
  Sr4 Sr 0.50000 0.50000 0.00000 1.00000
  Sr5 Sr 0.11210 0.11210 0.60878 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
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