Sr20Zn7Ni3(WO6)10

Alexandria ALEX

Alex-ID: agm010665486 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Sr20Zn7Ni3(WO6)10

Alex-ID

agm010665486

Elements

Sites

100

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,297.95

Å³

Cell a

9.8111

Cell b

11.3649

Cell c

12.7219

α angle

102.42

β angle

97.51

γ angle

106.77

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr20Zn7Ni3(WO6)10

20.00 · 20.0%

7.00 · 7.0%

3.00 · 3.0%

10.00 · 10.0%

60.00 · 60.0%

Energy & Stability

Energy above hull

0.0019

eV/atom

Formation energy

-2.6312

eV/atom

Corrected total energy

-750.2311

Raw total energy

-658.0917

Electronic Structure

Indirect band gap

3.4746

Direct band gap

3.4746

DOS at Fermi level

0.0000

Total magnetisation

5.5793

μB

Additional Information

Prototype ID

A3B7C10D20E60_0_spg1

Decomposition

Sr2ZnWO6 Sr2NiWO6

Computed at

2024-08-24 23:52:13.058137

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: agm010665486).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010665486
data_agm010665486
_cell_length_a     9.81107
_cell_length_b     11.36486
_cell_length_c     12.72193
_cell_angle_alpha  102.41571
_cell_angle_beta   97.51495
_cell_angle_gamma  106.76605
_cell_volume       1297.94605
_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 0.94862 0.27385 0.14788 1.00000
  Sr2 Sr 0.54896 0.47283 0.34817 1.00000
  Sr3 Sr 0.14784 0.67249 0.54722 1.00000
  Sr4 Sr 0.74926 0.87238 0.74833 1.00000
  Sr5 Sr 0.34888 0.07371 0.94831 1.00000
  Sr6 Sr 0.65184 0.42677 0.05280 1.00000
  Sr7 Sr 0.25146 0.62654 0.25155 1.00000
  Sr8 Sr 0.85053 0.82585 0.45189 1.00000
  Sr9 Sr 0.45204 0.02771 0.65274 1.00000
  Sr10 Sr 0.05089 0.22789 0.85247 1.00000
  Sr11 Sr 0.94855 0.77155 0.14721 1.00000
  Sr12 Sr 0.54916 0.97372 0.34742 1.00000
  Sr13 Sr 0.14834 0.17272 0.54800 1.00000
  Sr14 Sr 0.74886 0.37434 0.74800 1.00000
  Sr15 Sr 0.34823 0.57271 0.94791 1.00000
  Sr16 Sr 0.65095 0.92793 0.05204 1.00000
  Sr17 Sr 0.25149 0.12713 0.25219 1.00000
  Sr18 Sr 0.85129 0.32729 0.45181 1.00000
  Sr19 Sr 0.45180 0.52697 0.65209 1.00000
  Sr20 Sr 0.05100 0.72561 0.85198 1.00000
  Zn1 Zn 0.99983 0.99978 0.00002 1.00000
  Zn2 Zn 0.20012 0.39999 0.40034 1.00000
  Zn3 Zn 0.40016 0.80022 0.80000 1.00000
  Zn4 Zn 0.60011 0.70026 0.19958 1.00000
  Zn5 Zn 0.20002 0.90001 0.39995 1.00000
  Zn6 Zn 0.80009 0.09998 0.60041 1.00000
  Zn7 Zn 0.39967 0.29977 0.79971 1.00000
  Ni1 Ni 0.59992 0.20010 0.20005 1.00000
  Ni2 Ni 0.79999 0.59994 0.59965 1.00000
  Ni3 Ni 0.00009 0.49994 0.00031 1.00000
  W1 W 0.30003 0.34999 0.09995 1.00000
  W2 W 0.89948 0.54904 0.29980 1.00000
  W3 W 0.50079 0.75000 0.50056 1.00000
  W4 W 0.09935 0.94886 0.69966 1.00000
  W5 W 0.70036 0.15146 0.90103 1.00000
  W6 W 0.29998 0.85005 0.10007 1.00000
  W7 W 0.89927 0.05009 0.29952 1.00000
  W8 W 0.50093 0.25069 0.49935 1.00000
  W9 W 0.09890 0.45039 0.70043 1.00000
  W10 W 0.70092 0.64944 0.89963 1.00000
  O1 O 0.67083 0.16437 0.05175 1.00000
  O2 O 0.27002 0.36268 0.25004 1.00000
  O3 O 0.86965 0.56362 0.45045 1.00000
  O4 O 0.47206 0.76185 0.65108 1.00000
  O5 O 0.07172 0.96138 0.85034 1.00000
  O6 O 0.43168 0.25344 0.12352 1.00000
  O7 O 0.02951 0.45164 0.32374 1.00000
  O8 O 0.63185 0.65247 0.52337 1.00000
  O9 O 0.23051 0.85177 0.72105 1.00000
  O10 O 0.83059 0.05357 0.92263 1.00000
  O11 O 0.13577 0.19179 0.04545 1.00000
  O12 O 0.73451 0.39078 0.24609 1.00000
  O13 O 0.33550 0.59255 0.44577 1.00000
  O14 O 0.93444 0.79061 0.64557 1.00000
  O15 O 0.53521 0.99352 0.84705 1.00000
  O16 O 0.92993 0.53529 0.14930 1.00000
  O17 O 0.53013 0.73794 0.35026 1.00000
  O18 O 0.72852 0.13896 0.75045 1.00000
  O19 O 0.12679 0.93684 0.54864 1.00000
  O20 O 0.32923 0.33736 0.94959 1.00000
  O21 O 0.06515 0.70652 0.35343 1.00000
  O22 O 0.66583 0.90776 0.55533 1.00000
  O23 O 0.46430 0.50826 0.15439 1.00000
  O24 O 0.26496 0.10653 0.75326 1.00000
  O25 O 0.86541 0.30960 0.95503 1.00000
  O26 O 0.76973 0.64674 0.27621 1.00000
  O27 O 0.16849 0.44684 0.07623 1.00000
  O28 O 0.96922 0.04713 0.67865 1.00000
  O29 O 0.37062 0.84792 0.47889 1.00000
  O30 O 0.56932 0.24835 0.87823 1.00000
  O31 O 0.67142 0.66161 0.04978 1.00000
  O32 O 0.27284 0.86239 0.25102 1.00000
  O33 O 0.87069 0.06191 0.45007 1.00000
  O34 O 0.47169 0.26353 0.64985 1.00000
  O35 O 0.06868 0.46405 0.85103 1.00000
  O36 O 0.43162 0.75333 0.12169 1.00000
  O37 O 0.63059 0.15281 0.52212 1.00000
  O38 O 0.22825 0.35188 0.72322 1.00000
  O39 O 0.02963 0.95210 0.32074 1.00000
  O40 O 0.83230 0.55271 0.92398 1.00000
  O41 O 0.13568 0.69098 0.04662 1.00000
  O42 O 0.73435 0.89225 0.24502 1.00000
  O43 O 0.33485 0.09337 0.44571 1.00000
  O44 O 0.93398 0.29254 0.64596 1.00000
  O45 O 0.53531 0.49230 0.84505 1.00000
  O46 O 0.92796 0.03871 0.14918 1.00000
  O47 O 0.52975 0.23668 0.34849 1.00000
  O48 O 0.12934 0.43775 0.55040 1.00000
  O49 O 0.73090 0.63553 0.74892 1.00000
  O50 O 0.32792 0.83760 0.94939 1.00000
  O51 O 0.46432 0.00903 0.15361 1.00000
  O52 O 0.06438 0.20764 0.35456 1.00000
  O53 O 0.66569 0.40907 0.55323 1.00000
  O54 O 0.26459 0.60751 0.75512 1.00000
  O55 O 0.86575 0.80739 0.95372 1.00000
  O56 O 0.16826 0.94641 0.07863 1.00000
  O57 O 0.76750 0.14706 0.27702 1.00000
  O58 O 0.37058 0.34839 0.47677 1.00000
  O59 O 0.96825 0.54750 0.67594 1.00000
  O60 O 0.57146 0.74788 0.87738 1.00000

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