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Sr2MgZn2Sn2(PO4)4

Alexandria ALEX

Alex-ID: agm005221598 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2MgZn2Sn2(PO4)4
Alex-ID
agm005221598
Elements
6
Sites
27
Space group
P1 (#1)
Crystal system
triclinic
Volume
409.41
ų
Cell a
5.7504
Å
Cell b
8.2576
Å
Cell c
9.3895
Å
α angle
110.50
°
β angle
101.39
°
γ angle
86.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2MgZn2Sn2(PO4)4
Sr
2.00 · 7.4%
Mg
1.00 · 3.7%
Zn
2.00 · 7.4%
Sn
2.00 · 7.4%
P
4.00 · 14.8%
O
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-2.6240
eV/atom
Corrected total energy
-187.3546
eV
Raw total energy
-176.1180
eV

Electronic Structure

Indirect band gap
2.0721
eV
Direct band gap
2.2020
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4F16_3_spg1

Decomposition

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

Computed at

2023-05-11 02:13:43.725788

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: agm005221598).

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 agm005221598
data_agm005221598
_cell_length_a     5.75040
_cell_length_b     8.25757
_cell_length_c     9.38953
_cell_angle_alpha  110.49622
_cell_angle_beta   101.38769
_cell_angle_gamma  86.26469
_cell_volume       409.40510
_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 0.16340 0.77272 0.04984 1.00000
  Sr2 Sr 0.83690 0.20381 0.99944 1.00000
  Mg1 Mg 0.20781 0.36932 0.84120 1.00000
  Zn1 Zn 0.84548 0.42920 0.43093 1.00000
  Zn2 Zn 0.02505 0.68929 0.43899 1.00000
  Sn1 Sn 0.59398 0.81868 0.55975 1.00000
  Sn2 Sn 0.41942 0.17725 0.44812 1.00000
  P1 P 0.36311 0.43345 0.22675 1.00000
  P2 P 0.65558 0.55132 0.75920 1.00000
  P3 P 0.77294 0.97020 0.25889 1.00000
  P4 P 0.21429 0.02687 0.77771 1.00000
  O1 O 0.90225 0.51818 0.84646 1.00000
  O2 O 0.62289 0.39154 0.20918 1.00000
  O3 O 0.65375 0.73860 0.75730 1.00000
  O4 O 0.00629 0.15136 0.75192 1.00000
  O5 O 0.45179 0.52398 0.83460 1.00000
  O6 O 0.23264 0.87491 0.62193 1.00000
  O7 O 0.78366 0.15723 0.38938 1.00000
  O8 O 0.17190 0.96137 0.90349 1.00000
  O9 O 0.25333 0.28934 0.26645 1.00000
  O10 O 0.82981 0.98248 0.11033 1.00000
  O11 O 0.20822 0.44524 0.07515 1.00000
  O12 O 0.35060 0.61245 0.36072 1.00000
  O13 O 0.61781 0.42710 0.58506 1.00000
  O14 O 0.51371 0.91295 0.24250 1.00000
  O15 O 0.95870 0.84421 0.30562 1.00000
  O16 O 0.43992 0.14362 0.82408 1.00000
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