SrTiZn(PO4)2

Alexandria ALEX

Alex-ID: agm005236550 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

SrTiZn(PO4)2

Alex-ID

agm005236550

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

327.85

Å³

Cell a

5.5563

Cell b

6.9510

Cell c

9.4955

α angle

108.08

β angle

105.18

γ angle

97.18

Composition

Element Composition (atomic fraction)

Composition Info

Formula

SrTiZn(PO4)2

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.1673

eV/atom

Formation energy

-2.7740

eV/atom

Corrected total energy

-194.8195

Raw total energy

-183.5828

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0449

DOS at Fermi level

3.7892

Total magnetisation

3.9713

μB

Additional Information

Prototype ID

ABCD2E8_28_spg2

Decomposition

SrTi(PO4)2 Sr2P2O7 SrZn2(PO4)2 Zn3P2 TiO2

Computed at

2023-05-10 20:39:27.454464

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: agm005236550).

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 agm005236550
data_agm005236550
_cell_length_a     5.55626
_cell_length_b     6.95101
_cell_length_c     9.49546
_cell_angle_alpha  108.08087
_cell_angle_beta   105.17539
_cell_angle_gamma  97.18003
_cell_volume       327.85316
_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 0.79507 0.25677 0.04817 1.00000
  Sr2 Sr 0.20493 0.74323 0.95183 1.00000
  Ti1 Ti 0.93799 0.68633 0.55595 1.00000
  Ti2 Ti 0.06201 0.31367 0.44405 1.00000
  Zn1 Zn 0.64765 0.26118 0.64286 1.00000
  Zn2 Zn 0.35235 0.73882 0.35714 1.00000
  P1 P 0.84059 0.81643 0.23154 1.00000
  P2 P 0.15941 0.18357 0.76846 1.00000
  P3 P 0.44200 0.27726 0.29399 1.00000
  P4 P 0.55800 0.72274 0.70601 1.00000
  O1 O 0.10021 0.33701 0.90448 1.00000
  O2 O 0.55339 0.74928 0.21738 1.00000
  O3 O 0.10118 0.95783 0.76315 1.00000
  O4 O 0.75920 0.58027 0.70978 1.00000
  O5 O 0.44661 0.25072 0.78262 1.00000
  O6 O 0.58900 0.81136 0.57578 1.00000
  O7 O 0.41100 0.18864 0.42422 1.00000
  O8 O 0.61395 0.88225 0.86776 1.00000
  O9 O 0.89882 0.04217 0.23685 1.00000
  O10 O 0.38605 0.11775 0.13224 1.00000
  O11 O 0.89979 0.66299 0.09552 1.00000
  O12 O 0.02625 0.80650 0.38716 1.00000
  O13 O 0.97375 0.19350 0.61284 1.00000
  O14 O 0.71932 0.41470 0.34990 1.00000
  O15 O 0.24080 0.41973 0.29022 1.00000
  O16 O 0.28068 0.58530 0.65010 1.00000

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