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BaNaCeWO6

Alexandria ALEX

Alex-ID: agm011437726 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
BaNaCeWO6
Alex-ID
agm011437726
Elements
5
Sites
20
Space group
Pc (#7)
Crystal system
monoclinic
Volume
294.79
ų
Cell a
5.8095
Å
Cell b
6.1041
Å
Cell c
10.1660
Å
α angle
90.00
°
β angle
125.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaCeWO6
Ba
2.00 · 10.0%
Na
2.00 · 10.0%
Ce
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-2.8543
eV/atom
Corrected total energy
-160.8424
eV
Raw total energy
-143.7129
eV

Electronic Structure

Indirect band gap
0.0083
eV
Direct band gap
0.0151
eV
DOS at Fermi level
15.1350
Total magnetisation
2.0016
μB

Additional Information

Prototype ID

ABCDE6_48_spg7

Decomposition

CeO2 BaWO4 Ba7W4O19 Na4WO5 W

Computed at

2025-03-06 14:06:48

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: agm011437726).

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 agm011437726
data_agm011437726
_cell_length_a     5.80955
_cell_length_b     6.10413
_cell_length_c     10.16598
_cell_angle_alpha  90.00000
_cell_angle_beta   125.14412
_cell_angle_gamma  90.00000
_cell_volume       294.79039
_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 0.26273 0.71223 0.25386 1.00000
  Ba2 Ba 0.26273 0.28777 0.75386 1.00000
  Na1 Na 0.00340 0.26142 0.00395 1.00000
  Na2 Na 0.00340 0.73858 0.50395 1.00000
  Ce1 Ce 0.75540 0.18701 0.26630 1.00000
  Ce2 Ce 0.75540 0.81299 0.76630 1.00000
  W1 W 0.49697 0.74881 0.99872 1.00000
  W2 W 0.49697 0.25119 0.49872 1.00000
  O1 O 0.72541 0.58246 0.94424 1.00000
  O2 O 0.25099 0.06229 0.52290 1.00000
  O3 O 0.25099 0.93771 0.02290 1.00000
  O4 O 0.72541 0.41754 0.44424 1.00000
  O5 O 0.64055 0.99711 0.94247 1.00000
  O6 O 0.42283 0.52959 0.56572 1.00000
  O7 O 0.42283 0.47041 0.06572 1.00000
  O8 O 0.64055 0.00289 0.44247 1.00000
  O9 O 0.78932 0.80732 0.22523 1.00000
  O10 O 0.15220 0.28736 0.27630 1.00000
  O11 O 0.15220 0.71264 0.77630 1.00000
  O12 O 0.78932 0.19268 0.72523 1.00000
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