Navigation

HEAS Data Platform · Materials Science Database

Sr3WBr2O5

Alexandria ALEX

Alex-ID: agm020040972 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sr3WBr2O5
Alex-ID
agm020040972
Elements
4
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
444.89
ų
Cell a
7.2512
Å
Cell b
7.2512
Å
Cell c
11.5316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3WBr2O5
Sr
6.00 · 27.3%
W
2.00 · 9.1%
Br
4.00 · 18.2%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-2.7087
eV/atom
Corrected total energy
-151.9085
eV
Raw total energy
-136.1836
eV

Electronic Structure

Indirect band gap
3.9364
eV
Direct band gap
3.9364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D5_17_spg63

Decomposition

Sr3WBr2O5

Computed at

2024-10-01 13:21:54.097384

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: agm020040972).

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 agm020040972
data_agm020040972
_cell_length_a     7.25117
_cell_length_b     7.25117
_cell_length_c     11.53161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.79876
_cell_volume       444.88868
_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 0.33834 0.66166 0.46357 1.00000
  Sr2 Sr 0.66166 0.33834 0.96357 1.00000
  Sr3 Sr 0.33834 0.66166 0.03643 1.00000
  Sr4 Sr 0.10161 0.89839 0.25000 1.00000
  Sr5 Sr 0.66166 0.33834 0.53643 1.00000
  Sr6 Sr 0.89839 0.10161 0.75000 1.00000
  W1 W 0.24193 0.75807 0.75000 1.00000
  W2 W 0.75807 0.24193 0.25000 1.00000
  Br1 Br 0.49843 0.50157 0.25000 1.00000
  Br2 Br 0.00000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.50157 0.49843 0.75000 1.00000
  O1 O 0.50709 0.95068 0.63431 1.00000
  O2 O 0.89106 0.10894 0.25000 1.00000
  O3 O 0.95068 0.50709 0.13431 1.00000
  O4 O 0.49291 0.04932 0.36569 1.00000
  O5 O 0.10894 0.89106 0.75000 1.00000
  O6 O 0.49291 0.04932 0.13431 1.00000
  O7 O 0.95068 0.50709 0.36569 1.00000
  O8 O 0.04932 0.49291 0.63431 1.00000
  O9 O 0.50709 0.95068 0.86569 1.00000
  O10 O 0.04932 0.49291 0.86569 1.00000
Get direct link