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SrTi(PO4)2

Alexandria ALEX

Alex-ID: agm002230992 · Space group: C2/m (#12)

Basic Information

Formula
SrTi(PO4)2
Alex-ID
agm002230992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.63
ų
Cell a
4.9002
Å
Cell b
4.9002
Å
Cell c
7.4470
Å
α angle
87.68
°
β angle
87.68
°
γ angle
64.82
°

Composition

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

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-3.1792
eV/atom
Corrected total energy
-98.2202
eV
Raw total energy
-92.6018
eV

Electronic Structure

Indirect band gap
2.4516
eV
Direct band gap
2.4770
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_13_spg5

Decomposition

SrTi(PO4)2

Computed at

2018-07-21 11:37:20

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: agm002230992).

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 agm002230992
data_agm002230992
_cell_length_a     4.90017
_cell_length_b     4.90017
_cell_length_c     7.44701
_cell_angle_alpha  87.68380
_cell_angle_beta   87.68380
_cell_angle_gamma  64.81649
_cell_volume       161.63326
_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 0.00000 0.00000 0.50000 1.00000
  O1 O 0.30197 0.30197 0.59060 1.00000
  O2 O 0.69803 0.69803 0.40940 1.00000
  O3 O 0.77463 0.29117 0.19112 1.00000
  O4 O 0.29117 0.77463 0.19112 1.00000
  O5 O 0.77679 0.77679 0.07075 1.00000
  O6 O 0.22537 0.70883 0.80888 1.00000
  O7 O 0.22321 0.22321 0.92925 1.00000
  O8 O 0.70883 0.22537 0.80888 1.00000
  P1 P 0.63940 0.63940 0.21930 1.00000
  P2 P 0.36060 0.36060 0.78070 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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