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Ba4Cr(WO6)2

Alexandria ALEX

Alex-ID: agm011014552 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba4Cr(WO6)2
Alex-ID
agm011014552
Elements
4
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
271.50
ų
Cell a
10.0076
Å
Cell b
10.0076
Å
Cell c
10.0076
Å
α angle
33.47
°
β angle
33.47
°
γ angle
33.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Cr(WO6)2
Ba
4.00 · 21.1%
Cr
1.00 · 5.3%
W
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-2.7115
eV/atom
Corrected total energy
-154.2378
eV
Raw total energy
-135.0953
eV

Electronic Structure

Indirect band gap
0.3837
eV
Direct band gap
0.3837
eV
DOS at Fermi level
0.5764
Total magnetisation
1.9785
μB

Additional Information

Prototype ID

AB2C4D12_108_spg166

Decomposition

Ba7W4O19 Ba3Cr2WO9 BaCrO4 BaWO4

Computed at

2024-08-25 00:01:53.542433

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: agm011014552).

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 agm011014552
data_agm011014552
_cell_length_a     10.00758
_cell_length_b     10.00758
_cell_length_c     10.00758
_cell_angle_alpha  33.47015
_cell_angle_beta   33.47015
_cell_angle_gamma  33.47015
_cell_volume       271.49594
_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 0.29089 0.29089 0.29089 1.00000
  Ba2 Ba 0.70911 0.70911 0.70911 1.00000
  Ba3 Ba 0.13326 0.13326 0.13326 1.00000
  Ba4 Ba 0.86674 0.86674 0.86674 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  W1 W 0.58163 0.58163 0.58163 1.00000
  W2 W 0.41837 0.41837 0.41837 1.00000
  O1 O 0.61210 0.13274 0.61210 1.00000
  O2 O 0.13274 0.61210 0.61210 1.00000
  O3 O 0.61210 0.61210 0.13274 1.00000
  O4 O 0.38790 0.86726 0.38790 1.00000
  O5 O 0.86726 0.38790 0.38790 1.00000
  O6 O 0.38790 0.38790 0.86726 1.00000
  O7 O 0.79442 0.29108 0.79442 1.00000
  O8 O 0.29108 0.79442 0.79442 1.00000
  O9 O 0.79442 0.79442 0.29108 1.00000
  O10 O 0.20558 0.70892 0.20558 1.00000
  O11 O 0.70892 0.20558 0.20558 1.00000
  O12 O 0.20558 0.20558 0.70892 1.00000
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