Sr2MgZn2Sn2(PO4)4

Alexandria ALEX

Alex-ID: agm005229768 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr2MgZn2Sn2(PO4)4

Alex-ID

agm005229768

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

396.71

Å³

Cell a

5.3311

Cell b

7.2753

Cell c

10.8440

α angle

101.89

β angle

102.31

γ angle

96.43

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr2MgZn2Sn2(PO4)4

2.00 · 7.4%

1.00 · 3.7%

2.00 · 7.4%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.1195

eV/atom

Formation energy

-2.5890

eV/atom

Corrected total energy

-186.4092

Raw total energy

-175.1725

Electronic Structure

Indirect band gap

2.2433

Direct band gap

2.4555

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D2E4F16_5_spg1

Decomposition

Sn3(PO4)2 Sr19Mg2(PO4)14 SrZn2(PO4)2 Mg3(PO4)2 Sn

Computed at

2023-05-11 05:16:57.206539

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: agm005229768).

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 agm005229768
data_agm005229768
_cell_length_a     5.33109
_cell_length_b     7.27530
_cell_length_c     10.84398
_cell_angle_alpha  101.89293
_cell_angle_beta   102.30924
_cell_angle_gamma  96.43477
_cell_volume       396.70808
_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 0.22028 0.77658 0.01796 1.00000
  Sr2 Sr 0.76799 0.20105 0.94709 1.00000
  Mg1 Mg 0.44569 0.01087 0.33530 1.00000
  Zn1 Zn 0.02553 0.52767 0.64256 1.00000
  Zn2 Zn 0.99921 0.55490 0.25256 1.00000
  Sn1 Sn 0.60453 0.91040 0.61274 1.00000
  Sn2 Sn 0.26658 0.30236 0.49983 1.00000
  P1 P 0.38211 0.35934 0.20457 1.00000
  P2 P 0.60745 0.61098 0.79766 1.00000
  P3 P 0.83255 0.93520 0.22629 1.00000
  P4 P 0.16627 0.02468 0.75225 1.00000
  O1 O 0.79692 0.55866 0.90764 1.00000
  O2 O 0.65601 0.41458 0.18411 1.00000
  O3 O 0.66957 0.82927 0.79960 1.00000
  O4 O 0.92955 0.13366 0.72418 1.00000
  O5 O 0.32385 0.56664 0.81040 1.00000
  O6 O 0.07855 0.82366 0.65670 1.00000
  O7 O 0.85771 0.11099 0.34070 1.00000
  O8 O 0.24235 0.03230 0.89816 1.00000
  O9 O 0.33506 0.14527 0.19527 1.00000
  O10 O 0.81852 0.96933 0.09082 1.00000
  O11 O 0.17226 0.42268 0.10384 1.00000
  O12 O 0.33286 0.46957 0.34001 1.00000
  O13 O 0.64514 0.50358 0.66121 1.00000
  O14 O 0.57899 0.80571 0.22530 1.00000
  O15 O 0.07564 0.82816 0.26312 1.00000
  O16 O 0.40690 0.12562 0.71639 1.00000

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