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Ba2FeWO6

Alexandria ALEX

Alex-ID: agm004923536 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2FeWO6
Alex-ID
agm004923536
Elements
4
Sites
20
Space group
R-3m (#166)
Crystal system
trigonal
Volume
294.01
ų
Cell a
5.9485
Å
Cell b
5.9485
Å
Cell c
10.1906
Å
α angle
73.03
°
β angle
73.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2FeWO6
Ba
4.00 · 20.0%
Fe
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-2.6387
eV/atom
Corrected total energy
-162.7952
eV
Raw total energy
-140.1998
eV

Electronic Structure

Indirect band gap
2.3265
eV
Direct band gap
2.3265
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D6_394_spg166

Decomposition

Ba2FeWO6

Computed at

2022-07-29 21:57:02.118949

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: agm004923536).

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 agm004923536
data_agm004923536
_cell_length_a     5.94846
_cell_length_b     5.94846
_cell_length_c     10.19061
_cell_angle_alpha  73.03067
_cell_angle_beta   73.03067
_cell_angle_gamma  60.00000
_cell_volume       294.00847
_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 0.87142 0.87142 0.38574 1.00000
  Ba2 Ba 0.12858 0.12858 0.61426 1.00000
  Ba3 Ba 0.71773 0.71773 0.84681 1.00000
  Ba4 Ba 0.28227 0.28227 0.15319 1.00000
  Fe1 Fe 0.59450 0.59450 0.21651 1.00000
  Fe2 Fe 0.40550 0.40550 0.78349 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  W2 W 0.50000 0.50000 0.50000 1.00000
  O1 O 0.85027 0.38472 0.38028 1.00000
  O2 O 0.38472 0.85027 0.38028 1.00000
  O3 O 0.38472 0.38472 0.38028 1.00000
  O4 O 0.14973 0.61528 0.61972 1.00000
  O5 O 0.61528 0.14973 0.61972 1.00000
  O6 O 0.61528 0.61528 0.61972 1.00000
  O7 O 0.72825 0.19448 0.88279 1.00000
  O8 O 0.19448 0.72825 0.88279 1.00000
  O9 O 0.19448 0.19448 0.88279 1.00000
  O10 O 0.27175 0.80552 0.11721 1.00000
  O11 O 0.80552 0.27175 0.11721 1.00000
  O12 O 0.80552 0.80552 0.11721 1.00000
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