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HEAS Data Platform · Materials Science Database

Ba2La2Ni(WO6)2

Alexandria ALEX

Alex-ID: agm003223733 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2La2Ni(WO6)2
Alex-ID
agm003223733
Elements
5
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
262.83
ų
Cell a
5.7196
Å
Cell b
5.7195
Å
Cell c
9.8474
Å
α angle
73.12
°
β angle
73.12
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La2Ni(WO6)2
Ba
2.00 · 10.5%
La
2.00 · 10.5%
Ni
1.00 · 5.3%
W
2.00 · 10.5%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
-2.8271
eV/atom
Corrected total energy
-158.6045
eV
Raw total energy
-139.3111
eV

Electronic Structure

Indirect band gap
3.2874
eV
Direct band gap
3.2874
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9845
μB

Additional Information

Prototype ID

AB2C2D2E12_1_spg166

Decomposition

La2WO6 Ba2NiWO6

Computed at

2021-12-07 15:05:42.969206

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: agm003223733).

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 agm003223733
data_agm003223733
_cell_length_a     5.71956
_cell_length_b     5.71952
_cell_length_c     9.84743
_cell_angle_alpha  73.11925
_cell_angle_beta   73.11858
_cell_angle_gamma  60.00052
_cell_volume       262.83181
_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 0.13400 0.13400 0.59801 1.00000
  Ba2 Ba 0.86601 0.86601 0.40199 1.00000
  La1 La 0.29312 0.29305 0.12073 1.00000
  La2 La 0.70693 0.70689 0.87925 1.00000
  Ni1 Ni 0.00001 0.00005 0.99999 1.00000
  W1 W 0.41719 0.41719 0.74840 1.00000
  W2 W 0.58280 0.58281 0.25161 1.00000
  O1 O 0.11670 0.61706 0.64915 1.00000
  O2 O 0.61706 0.61706 0.64914 1.00000
  O3 O 0.61706 0.11669 0.64914 1.00000
  O4 O 0.88330 0.38293 0.35086 1.00000
  O5 O 0.38293 0.38293 0.35085 1.00000
  O6 O 0.38293 0.88330 0.35086 1.00000
  O7 O 0.31785 0.78467 0.11285 1.00000
  O8 O 0.78465 0.78468 0.11286 1.00000
  O9 O 0.78464 0.31787 0.11284 1.00000
  O10 O 0.68216 0.21533 0.88715 1.00000
  O11 O 0.21534 0.21535 0.88715 1.00000
  O12 O 0.21533 0.68215 0.88716 1.00000
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