SrCaSn(PO4)2

Alexandria ALEX

Alex-ID: agm005229075 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrCaSn(PO4)2

Alex-ID

agm005229075

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

487.44

Å³

Cell a

5.3142

Cell b

7.9061

Cell c

11.7821

α angle

99.62

β angle

90.14

γ angle

92.82

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrCaSn(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.6299

eV/atom

Formation energy

-2.3595

eV/atom

Corrected total energy

-177.7064

Raw total energy

-166.4698

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0943

DOS at Fermi level

2.9771

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABCD2E8_46_spg2

Decomposition

Sn5(PO5)2 SnO Sr2P2O7 Ca3(PO4)2

Computed at

2023-05-11 06:58:27.920359

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: agm005229075).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005229075
data_agm005229075
_cell_length_a     5.31423
_cell_length_b     7.90615
_cell_length_c     11.78215
_cell_angle_alpha  99.62470
_cell_angle_beta   90.14284
_cell_angle_gamma  92.82345
_cell_volume       487.43891
_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 0.13778 0.51683 0.70139 1.00000
  Sr2 Sr 0.86222 0.48317 0.29861 1.00000
  Ca1 Ca 0.17747 0.04425 0.72620 1.00000
  Ca2 Ca 0.82253 0.95575 0.27380 1.00000
  Sn1 Sn 0.34590 0.72881 0.43048 1.00000
  Sn2 Sn 0.65410 0.27119 0.56952 1.00000
  P1 P 0.34162 0.25160 0.19826 1.00000
  P2 P 0.65838 0.74840 0.80174 1.00000
  P3 P 0.70718 0.60075 0.01604 1.00000
  P4 P 0.29282 0.39925 0.98396 1.00000
  O1 O 0.65643 0.75524 0.94701 1.00000
  O2 O 0.59033 0.17919 0.22381 1.00000
  O3 O 0.62163 0.01357 0.46781 1.00000
  O4 O 0.89794 0.84834 0.78046 1.00000
  O5 O 0.40967 0.82081 0.77619 1.00000
  O6 O 0.99794 0.40499 0.49293 1.00000
  O7 O 0.00206 0.59501 0.50707 1.00000
  O8 O 0.28176 0.31918 0.85749 1.00000
  O9 O 0.37837 0.98643 0.53219 1.00000
  O10 O 0.71824 0.68082 0.14251 1.00000
  O11 O 0.34357 0.24476 0.05299 1.00000
  O12 O 0.07836 0.77545 0.32429 1.00000
  O13 O 0.92164 0.22455 0.67571 1.00000
  O14 O 0.33396 0.44363 0.24704 1.00000
  O15 O 0.10206 0.15166 0.21954 1.00000
  O16 O 0.66604 0.55637 0.75296 1.00000

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