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SrSn(PO4)2

Alexandria ALEX

Alex-ID: agm013264337 · Space group: C2 (#5)

Basic Information

Formula
SrSn(PO4)2
Alex-ID
agm013264337
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
166.66
ų
Cell a
4.8946
Å
Cell b
4.8946
Å
Cell c
7.6440
Å
α angle
87.85
°
β angle
92.15
°
γ angle
114.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSn(PO4)2
Sr
1.00 · 8.3%
Sn
1.00 · 8.3%
P
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-2.8216
eV/atom
Corrected total energy
-90.0367
eV
Raw total energy
-84.4184
eV

Electronic Structure

Indirect band gap
3.5313
eV
Direct band gap
3.6546
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

SrSn(PO4)2

Computed at

2024-12-11 18:40:20

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: agm013264337).

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 agm013264337
data_agm013264337
_cell_length_a     4.89465
_cell_length_b     4.89465
_cell_length_c     7.64404
_cell_angle_alpha  87.84780
_cell_angle_beta   92.15220
_cell_angle_gamma  114.36286
_cell_volume       166.65831
_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 0.09611 0.09611 0.50000 1.00000
  Sn1 Sn 0.12329 0.12329 0.00000 1.00000
  P1 P 0.48737 0.76071 0.21858 1.00000
  P2 P 0.76071 0.48737 0.78142 1.00000
  O1 O 0.87636 0.83717 0.80113 1.00000
  O2 O 0.43364 0.84461 0.39911 1.00000
  O3 O 0.37115 0.88577 0.05849 1.00000
  O4 O 0.88577 0.37115 0.94151 1.00000
  O5 O 0.84461 0.43364 0.60089 1.00000
  O6 O 0.40826 0.34252 0.79354 1.00000
  O7 O 0.83717 0.87636 0.19887 1.00000
  O8 O 0.34252 0.40826 0.20646 1.00000
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