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Ba2ErWO6

Alexandria ALEX

Alex-ID: agm002298536 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba2ErWO6
Alex-ID
agm002298536
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
153.41
ų
Cell a
5.9950
Å
Cell b
6.0461
Å
Cell c
5.9742
Å
α angle
59.82
°
β angle
60.71
°
γ angle
59.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ErWO6
O
6.00 · 60.0%
Ba
2.00 · 20.0%
W
1.00 · 10.0%
Er
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1629
eV/atom
Corrected total energy
-82.7402
eV
Raw total energy
-74.1754
eV

Electronic Structure

Indirect band gap
1.6760
eV
Direct band gap
1.7382
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2ErWO6

Computed at

2018-10-15 06:40:57

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: agm002298536).

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 agm002298536
data_agm002298536
_cell_length_a     5.99498
_cell_length_b     6.04605
_cell_length_c     5.97421
_cell_angle_alpha  59.82448
_cell_angle_beta   60.71065
_cell_angle_gamma  59.74283
_cell_volume       153.41212
_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
  O1 O 0.75562 0.75215 0.21106 1.00000
  O2 O 0.73507 0.24481 0.75658 1.00000
  O3 O 0.24441 0.24788 0.78894 1.00000
  O4 O 0.26496 0.75522 0.24342 1.00000
  O5 O 0.27735 0.22159 0.25795 1.00000
  O6 O 0.72269 0.77844 0.74205 1.00000
  Ba1 Ba 0.74871 0.24958 0.25108 1.00000
  Ba2 Ba 0.25132 0.75045 0.74892 1.00000
  W1 W 0.50002 0.00002 1.00000 1.00000
  Er1 Er 0.00002 0.50002 0.50000 1.00000
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