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Sr3PrZn2(WO6)2

Alexandria ALEX

Alex-ID: agm010737579 · Space group: P1 (#1)

Basic Information

Formula
Sr3PrZn2(WO6)2
Alex-ID
agm010737579
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
263.19
ų
Cell a
5.6979
Å
Cell b
5.7414
Å
Cell c
8.0460
Å
α angle
90.23
°
β angle
89.91
°
γ angle
90.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3PrZn2(WO6)2
Sr
3.00 · 15.0%
Pr
1.00 · 5.0%
Zn
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-2.7130
eV/atom
Corrected total energy
-152.0732
eV
Raw total energy
-134.9438
eV

Electronic Structure

Indirect band gap
2.3493
eV
Direct band gap
2.3575
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2ZnWO6 Sr7W4O19 Pr3WO7 ZnO W

Computed at

2024-05-04 20:08:24.391831

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: agm010737579).

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 agm010737579
data_agm010737579
_cell_length_a     5.69794
_cell_length_b     5.74141
_cell_length_c     8.04604
_cell_angle_alpha  90.22626
_cell_angle_beta   89.90895
_cell_angle_gamma  90.75287
_cell_volume       263.19425
_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 0.01065 0.04043 0.24861 1.00000
  Sr2 Sr 0.50024 0.52824 0.24605 1.00000
  Sr3 Sr 0.99097 0.96141 0.75103 1.00000
  Pr1 Pr 0.50355 0.45263 0.75734 1.00000
  Zn1 Zn 0.00205 0.49917 0.49834 1.00000
  Zn2 Zn 0.49958 0.99302 0.00096 1.00000
  W1 W 0.00328 0.50131 0.99993 1.00000
  W2 W 0.49703 0.99809 0.49974 1.00000
  O1 O 0.76755 0.20677 0.54276 1.00000
  O2 O 0.28739 0.29396 0.02765 1.00000
  O3 O 0.22063 0.80508 0.46668 1.00000
  O4 O 0.70996 0.70259 0.95389 1.00000
  O5 O 0.30729 0.27648 0.46767 1.00000
  O6 O 0.79152 0.23462 0.95513 1.00000
  O7 O 0.68551 0.72188 0.54691 1.00000
  O8 O 0.19759 0.77800 0.03535 1.00000
  O9 O 0.93387 0.48386 0.24725 1.00000
  O10 O 0.42906 0.02495 0.73952 1.00000
  O11 O 0.08938 0.51459 0.75034 1.00000
  O12 O 0.57289 0.98291 0.26485 1.00000
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