Ba3CaNi2(WO6)2

Alexandria ALEX

Alex-ID: agm010821186 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula

Ba3CaNi2(WO6)2

Alex-ID

agm010821186

Elements

Sites

Space group

C2 (#5)

Crystal system

monoclinic

Volume

269.25

Å³

Cell a

5.7540

Cell b

5.7558

Cell c

8.1299

α angle

90.14

β angle

90.11

γ angle

90.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba3CaNi2(WO6)2

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0362

eV/atom

Formation energy

-2.4738

eV/atom

Corrected total energy

-154.2190

Raw total energy

-132.7615

Electronic Structure

Indirect band gap

3.3267

Direct band gap

3.3439

DOS at Fermi level

0.0000

Total magnetisation

4.0083

μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Ba2CaWO6 BaWO4 NiO

Computed at

2024-08-08 04:05:18.277376

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: agm010821186).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010821186
data_agm010821186
_cell_length_a     5.75395
_cell_length_b     5.75581
_cell_length_c     8.12990
_cell_angle_alpha  90.13735
_cell_angle_beta   90.11222
_cell_angle_gamma  90.16350
_cell_volume       269.24900
_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 0.49683 0.00332 0.25002 1.00000
  Ba2 Ba 0.00030 0.49973 0.25017 1.00000
  Ba3 Ba 0.50249 0.99727 0.74991 1.00000
  Ca1 Ca 0.03973 0.45764 0.75080 1.00000
  Ni1 Ni 0.99954 0.99857 0.99769 1.00000
  Ni2 Ni 0.50119 0.50059 0.50243 1.00000
  W1 W 0.50063 0.50250 0.99537 1.00000
  W2 W 0.99774 0.99933 0.50450 1.00000
  O1 O 0.00746 0.02872 0.74350 1.00000
  O2 O 0.50585 0.50642 0.23721 1.00000
  O3 O 0.99204 0.99567 0.26265 1.00000
  O4 O 0.46903 0.49394 0.75648 1.00000
  O5 O 0.23642 0.24650 0.49852 1.00000
  O6 O 0.73976 0.26307 0.99177 1.00000
  O7 O 0.76133 0.75877 0.51298 1.00000
  O8 O 0.25724 0.74120 0.99782 1.00000
  O9 O 0.23716 0.76060 0.50616 1.00000
  O10 O 0.74223 0.73792 0.98645 1.00000
  O11 O 0.75993 0.24406 0.50423 1.00000
  O12 O 0.25309 0.26419 0.00133 1.00000

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