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BaEuYWO6

Alexandria ALEX

Alex-ID: agm005240457 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
BaEuYWO6
Alex-ID
agm005240457
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.39
ų
Cell a
5.9354
Å
Cell b
5.9618
Å
Cell c
8.4610
Å
α angle
90.34
°
β angle
90.06
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaEuYWO6
Ba
2.00 · 10.0%
Eu
2.00 · 10.0%
Y
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-3.1109
eV/atom
Corrected total energy
-184.9425
eV
Raw total energy
-167.8130
eV

Electronic Structure

Indirect band gap
0.1738
eV
Direct band gap
0.1738
eV
DOS at Fermi level
30.5624
Total magnetisation
16.0001
μB

Additional Information

Prototype ID

ABCDE6_4_spg7

Decomposition

Ba6Y2(WO6)3 Eu3WO6 Y2O3 W

Computed at

2023-05-08 14:04:24.234551

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: agm005240457).

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 agm005240457
data_agm005240457
_cell_length_a     5.93544
_cell_length_b     5.96176
_cell_length_c     8.46098
_cell_angle_alpha  90.33850
_cell_angle_beta   90.05933
_cell_angle_gamma  89.80282
_cell_volume       299.39066
_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 0.99676 0.98109 0.75112 1.00000
  Ba2 Ba 0.00324 0.01891 0.24888 1.00000
  Eu1 Eu 0.50135 0.46687 0.74746 1.00000
  Eu2 Eu 0.49865 0.53313 0.25254 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  W1 W 0.00000 0.50000 0.00000 1.00000
  W2 W 0.50000 0.00000 0.50000 1.00000
  O1 O 0.21331 0.76319 0.02518 1.00000
  O2 O 0.30449 0.27853 0.45450 1.00000
  O3 O 0.78669 0.23681 0.97482 1.00000
  O4 O 0.69551 0.72147 0.54550 1.00000
  O5 O 0.26325 0.30124 0.04283 1.00000
  O6 O 0.23769 0.79659 0.47837 1.00000
  O7 O 0.73675 0.69876 0.95717 1.00000
  O8 O 0.76231 0.20341 0.52163 1.00000
  O9 O 0.45012 0.04301 0.73743 1.00000
  O10 O 0.07790 0.49041 0.76213 1.00000
  O11 O 0.54988 0.95699 0.26257 1.00000
  O12 O 0.92210 0.50959 0.23787 1.00000
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