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SrMoWO6

Alexandria ALEX

Alex-ID: agm005080922 · Space group: P4_2nm (#102)

Basic Information

Formula
SrMoWO6
Alex-ID
agm005080922
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
246.39
ų
Cell a
5.0090
Å
Cell b
5.0090
Å
Cell c
9.8200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMoWO6
Sr
2.00 · 11.1%
Mo
2.00 · 11.1%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1543
eV/atom
Formation energy
-2.3903
eV/atom
Corrected total energy
-153.4720
eV
Raw total energy
-129.2805
eV

Electronic Structure

Indirect band gap
0.8593
eV
Direct band gap
0.9196
eV
DOS at Fermi level
-0.0719
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

SrWO4 MoO2

Computed at

2022-08-09 21:12:49.145729

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: agm005080922).

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 agm005080922
data_agm005080922
_cell_length_a     5.00902
_cell_length_b     5.00902
_cell_length_c     9.82001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.38662
_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 0.50000 0.50000 0.49744 1.00000
  Sr2 Sr 0.00000 0.00000 0.99744 1.00000
  Mo1 Mo 0.50000 0.50000 0.16898 1.00000
  Mo2 Mo 0.00000 0.00000 0.66898 1.00000
  W1 W 0.50000 0.50000 0.83341 1.00000
  W2 W 0.00000 0.00000 0.33341 1.00000
  O1 O 0.16792 0.83208 0.49298 1.00000
  O2 O 0.83208 0.16792 0.49298 1.00000
  O3 O 0.33208 0.33208 0.99298 1.00000
  O4 O 0.66792 0.66792 0.99298 1.00000
  O5 O 0.21417 0.78583 0.19932 1.00000
  O6 O 0.78583 0.21417 0.19932 1.00000
  O7 O 0.28583 0.28583 0.69932 1.00000
  O8 O 0.71417 0.71417 0.69932 1.00000
  O9 O 0.77015 0.22985 0.80778 1.00000
  O10 O 0.22985 0.77015 0.80778 1.00000
  O11 O 0.72985 0.72985 0.30778 1.00000
  O12 O 0.27015 0.27015 0.30778 1.00000
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