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Sr2MgZn2Sn2(PO4)4

Alexandria ALEX

Alex-ID: agm005248901 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Sr2MgZn2Sn2(PO4)4
Alex-ID
agm005248901
Elements
6
Sites
27
Space group
P1 (#1)
Crystal system
triclinic
Volume
420.09
ų
Cell a
5.3310
Å
Cell b
8.1752
Å
Cell c
10.0710
Å
α angle
73.72
°
β angle
85.90
°
γ angle
90.25
°

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
0.0909
eV/atom
Formation energy
-2.6176
eV/atom
Corrected total energy
-187.1811
eV
Raw total energy
-175.9444
eV

Electronic Structure

Indirect band gap
2.4008
eV
Direct band gap
2.4411
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4F16_10_spg1

Decomposition

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

Computed at

2023-05-11 06:23:12.267718

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: agm005248901).

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 agm005248901
data_agm005248901
_cell_length_a     5.33095
_cell_length_b     8.17519
_cell_length_c     10.07095
_cell_angle_alpha  73.71766
_cell_angle_beta   85.90299
_cell_angle_gamma  90.24631
_cell_volume       420.09133
_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 0.80161 0.80952 0.99058 1.00000
  Sr2 Sr 0.23659 0.24376 0.04109 1.00000
  Mg1 Mg 0.81025 0.84159 0.62200 1.00000
  Zn1 Zn 0.71926 0.37860 0.33677 1.00000
  Zn2 Zn 0.23223 0.56094 0.72184 1.00000
  Sn1 Sn 0.25388 0.80840 0.34091 1.00000
  Sn2 Sn 0.42878 0.36751 0.56228 1.00000
  P1 P 0.73388 0.43748 0.77919 1.00000
  P2 P 0.24040 0.54821 0.18550 1.00000
  P3 P 0.29594 0.96006 0.75231 1.00000
  P4 P 0.77421 0.03171 0.27219 1.00000
  O1 O 0.08764 0.57286 0.05917 1.00000
  O2 O 0.50644 0.47916 0.86896 1.00000
  O3 O 0.41207 0.71183 0.17590 1.00000
  O4 O 0.88291 0.21446 0.24378 1.00000
  O5 O 0.42279 0.39950 0.19854 1.00000
  O6 O 0.75281 0.93540 0.42747 1.00000
  O7 O 0.27005 0.11271 0.62150 1.00000
  O8 O 0.96888 0.93926 0.19239 1.00000
  O9 O 0.66964 0.27913 0.72984 1.00000
  O10 O 0.19570 0.99428 0.88861 1.00000
  O11 O 0.96938 0.40219 0.86173 1.00000
  O12 O 0.79115 0.59393 0.64916 1.00000
  O13 O 0.05483 0.53049 0.31827 1.00000
  O14 O 0.57160 0.89679 0.76156 1.00000
  O15 O 0.12633 0.81055 0.72676 1.00000
  O16 O 0.51693 0.02858 0.20919 1.00000
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