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SrLa2WO8

Alexandria ALEX

Alex-ID: agm004903120 · Space group: P2/m (#10)

Basic Information

Formula
SrLa2WO8
Alex-ID
agm004903120
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
182.93
ų
Cell a
4.5418
Å
Cell b
5.3325
Å
Cell c
7.5714
Å
α angle
89.97
°
β angle
89.97
°
γ angle
93.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLa2WO8
Sr
1.00 · 8.3%
La
2.00 · 16.7%
W
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2524
eV/atom
Formation energy
-2.8258
eV/atom
Corrected total energy
-98.0726
eV
Raw total energy
-88.1033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
4.7643
Total magnetisation
2.0346
μB

Additional Information

Prototype ID

ABC2D8_437_spg47

Decomposition

LaO2 La2WO6 Sr3WO6 SrO10

Computed at

2023-01-07 12:23:20.425079

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: agm004903120).

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 agm004903120
data_agm004903120
_cell_length_a     4.54175
_cell_length_b     5.33248
_cell_length_c     7.57141
_cell_angle_alpha  89.96868
_cell_angle_beta   89.97496
_cell_angle_gamma  93.95008
_cell_volume       182.93499
_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 0.50000 1.00000
  La1 La 0.49931 0.49969 0.75601 1.00000
  La2 La 0.50069 0.50031 0.24399 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.07325 0.76358 0.19064 1.00000
  O2 O 0.60613 0.82159 0.99970 1.00000
  O3 O 0.92610 0.23583 0.19065 1.00000
  O4 O 0.92675 0.23642 0.80936 1.00000
  O5 O 0.39387 0.17841 0.00030 1.00000
  O6 O 0.07390 0.76417 0.80935 1.00000
  O7 O 0.51639 0.74422 0.49999 1.00000
  O8 O 0.48361 0.25578 0.50001 1.00000
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