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SrW

Alexandria ALEX

Alex-ID: agm005508764 · Space group: R-3m (#166)

Basic Information

Formula
SrW
Alex-ID
agm005508764
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
308.76
ų
Cell a
5.5675
Å
Cell b
5.5675
Å
Cell c
11.5019
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrW
Sr
6.00 · 50.0%
W
6.00 · 50.0%

Energy & Stability

Energy above hull
1.1947
eV/atom
Formation energy
1.1947
eV/atom
Corrected total energy
-73.5196
eV
Raw total energy
-73.5196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4208
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1695_spg164

Decomposition

W Sr

Computed at

2023-05-02 23:30:05

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: agm005508764).

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 agm005508764
data_agm005508764
_cell_length_a     5.56748
_cell_length_b     5.56748
_cell_length_c     11.50187
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       308.75635
_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 0.00000 0.00000 0.36091 1.00000
  Sr2 Sr 0.00000 0.00000 0.63909 1.00000
  Sr3 Sr 0.33333 0.66667 0.69409 1.00000
  Sr4 Sr 0.33333 0.66667 0.97215 1.00000
  Sr5 Sr 0.66667 0.33333 0.02785 1.00000
  Sr6 Sr 0.66667 0.33333 0.30591 1.00000
  W1 W 0.00000 0.00000 0.10005 1.00000
  W2 W 0.00000 0.00000 0.89995 1.00000
  W3 W 0.33333 0.66667 0.43323 1.00000
  W4 W 0.33333 0.66667 0.23313 1.00000
  W5 W 0.66667 0.33333 0.76687 1.00000
  W6 W 0.66667 0.33333 0.56677 1.00000
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