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BaEuScWO6

Alexandria ALEX

Alex-ID: agm078413637 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
BaEuScWO6
Alex-ID
agm078413637
Elements
5
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
278.04
ų
Cell a
5.8012
Å
Cell b
5.8012
Å
Cell c
8.2628
Å
α angle
90.04
°
β angle
89.96
°
γ angle
90.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEuScWO6
Ba
2.00 · 10.0%
Eu
2.00 · 10.0%
Sc
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-3.1316
eV/atom
Corrected total energy
-185.0951
eV
Raw total energy
-167.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
28.1416
Total magnetisation
-11.6923
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

Ba6Sc2(WO6)3 Eu3WO6 Sc2O3 W

Computed at

2025-03-12 09:58:54

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: agm078413637).

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 agm078413637
data_agm078413637
_cell_length_a     5.80122
_cell_length_b     5.80122
_cell_length_c     8.26283
_cell_angle_alpha  90.03734
_cell_angle_beta   89.96266
_cell_angle_gamma  90.90422
_cell_volume       278.04400
_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 0.49279 0.49279 0.25000 1.00000
  Ba2 Ba 0.50721 0.50721 0.75000 1.00000
  Eu1 Eu 0.98719 0.98719 0.25000 1.00000
  Eu2 Eu 0.01281 0.01281 0.75000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  W1 W 0.50000 0.00000 0.50000 1.00000
  W2 W 0.00000 0.50000 0.00000 1.00000
  O1 O 0.22630 0.21721 0.46938 1.00000
  O2 O 0.77370 0.78279 0.53062 1.00000
  O3 O 0.72327 0.25767 0.50071 1.00000
  O4 O 0.27673 0.74233 0.49929 1.00000
  O5 O 0.21721 0.22630 0.03062 1.00000
  O6 O 0.78279 0.77370 0.96938 1.00000
  O7 O 0.74233 0.27673 0.00071 1.00000
  O8 O 0.25767 0.72327 0.99929 1.00000
  O9 O 0.54254 0.97779 0.25372 1.00000
  O10 O 0.45746 0.02221 0.74628 1.00000
  O11 O 0.97779 0.54254 0.24628 1.00000
  O12 O 0.02221 0.45746 0.75372 1.00000
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