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BaSr3Cu2(WO6)2

Alexandria ALEX

Alex-ID: agm010879596 · Space group: P1 (#1)

Basic Information

Formula
BaSr3Cu2(WO6)2
Alex-ID
agm010879596
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
270.87
ų
Cell a
5.9240
Å
Cell b
5.9436
Å
Cell c
7.7709
Å
α angle
89.98
°
β angle
89.95
°
γ angle
81.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Cu2(WO6)2
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Cu
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-2.4470
eV/atom
Corrected total energy
-149.6563
eV
Raw total energy
-132.5269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4074
eV
DOS at Fermi level
1.5491
Total magnetisation
1.8894
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr3WO6 BaWO4 CuO

Computed at

2024-05-14 22:58:57.499941

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: agm010879596).

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 agm010879596
data_agm010879596
_cell_length_a     5.92405
_cell_length_b     5.94358
_cell_length_c     7.77089
_cell_angle_alpha  89.97586
_cell_angle_beta   89.95343
_cell_angle_gamma  81.88676
_cell_volume       270.87489
_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 0.99615 0.51262 0.25004 1.00000
  Sr1 Sr 0.51010 0.96916 0.74864 1.00000
  Sr2 Sr 0.00727 0.47309 0.75029 1.00000
  Sr3 Sr 0.49405 0.03679 0.25274 1.00000
  Cu1 Cu 0.00187 0.99768 0.00010 1.00000
  Cu2 Cu 0.50101 0.50165 0.50117 1.00000
  W1 W 0.50060 0.50185 0.99626 1.00000
  W2 W 0.99940 0.99776 0.50372 1.00000
  O1 O 0.06256 0.99646 0.25370 1.00000
  O2 O 0.56622 0.52664 0.74994 1.00000
  O3 O 0.93998 0.00397 0.75060 1.00000
  O4 O 0.45434 0.47936 0.24640 1.00000
  O5 O 0.21571 0.71882 0.53254 1.00000
  O6 O 0.66901 0.75493 0.03227 1.00000
  O7 O 0.77776 0.27376 0.47942 1.00000
  O8 O 0.31785 0.25743 0.96101 1.00000
  O9 O 0.24123 0.18593 0.53326 1.00000
  O10 O 0.77736 0.28117 0.01866 1.00000
  O11 O 0.75204 0.81899 0.47125 1.00000
  O12 O 0.21548 0.71194 0.96799 1.00000
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