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BaSr2WO6

Alexandria ALEX

Alex-ID: agm011336088 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaSr2WO6
Alex-ID
agm011336088
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.51
ų
Cell a
6.0356
Å
Cell b
6.1519
Å
Cell c
8.6061
Å
α angle
89.53
°
β angle
89.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2WO6
Ba
2.00 · 10.0%
Sr
4.00 · 20.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0143
eV/atom
Formation energy
-2.9622
eV/atom
Corrected total energy
-155.2531
eV
Raw total energy
-138.1236
eV

Electronic Structure

Indirect band gap
3.3970
eV
Direct band gap
3.4717
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2576_spg2

Decomposition

Ba2SrWO6 Sr3WO6

Computed at

2024-04-23 14:37:43.274642

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: agm011336088).

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 agm011336088
data_agm011336088
_cell_length_a     6.03564
_cell_length_b     6.15188
_cell_length_c     8.60610
_cell_angle_alpha  89.52699
_cell_angle_beta   89.26995
_cell_angle_gamma  89.99877
_cell_volume       319.51246
_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
  Ba1 Ba 0.49355 0.46439 0.25143 1.00000
  Ba2 Ba 0.50645 0.53561 0.74857 1.00000
  Sr1 Sr 0.01460 0.95912 0.24990 1.00000
  Sr2 Sr 0.98540 0.04088 0.75010 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.50000 0.00000 0.50000 1.00000
  W1 W 0.50000 0.00000 0.00000 1.00000
  W2 W 0.00000 0.50000 0.50000 1.00000
  O1 O 0.75362 0.81272 0.94706 1.00000
  O2 O 0.73509 0.31987 0.52999 1.00000
  O3 O 0.24638 0.18728 0.05294 1.00000
  O4 O 0.26491 0.68013 0.47001 1.00000
  O5 O 0.68676 0.25320 0.94969 1.00000
  O6 O 0.82919 0.76401 0.55558 1.00000
  O7 O 0.31324 0.74680 0.05031 1.00000
  O8 O 0.17081 0.23599 0.44442 1.00000
  O9 O 0.59984 0.01399 0.21749 1.00000
  O10 O 0.92816 0.54981 0.28063 1.00000
  O11 O 0.40016 0.98601 0.78251 1.00000
  O12 O 0.07184 0.45019 0.71937 1.00000
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