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Ba4TbMoWO12

Alexandria ALEX

Alex-ID: agm011014445 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Ba4TbMoWO12
Alex-ID
agm011014445
Elements
5
Sites
19
Space group
R3m (#160)
Crystal system
trigonal
Volume
295.36
ų
Cell a
10.2346
Å
Cell b
10.2346
Å
Cell c
10.2346
Å
α angle
33.78
°
β angle
33.78
°
γ angle
33.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4TbMoWO12
Ba
4.00 · 21.1%
Tb
1.00 · 5.3%
Mo
1.00 · 5.3%
W
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
-2.8912
eV/atom
Corrected total energy
-150.5383
eV
Raw total energy
-134.2288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0452
Total magnetisation
0.9836
μB

Additional Information

Prototype ID

ABCD4E12_0_spg160

Decomposition

Ba3WO6 Ba6Tb2(WO6)3 Ba3Tb2MoO9 BaO3 BaMoO4

Computed at

2024-05-04 18:22:49.343208

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: agm011014445).

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 agm011014445
data_agm011014445
_cell_length_a     10.23458
_cell_length_b     10.23458
_cell_length_c     10.23458
_cell_angle_alpha  33.78335
_cell_angle_beta   33.78335
_cell_angle_gamma  33.78335
_cell_volume       295.35859
_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 0.71233 0.71233 0.71233 1.00000
  Ba2 Ba 0.28791 0.28791 0.28791 1.00000
  Ba3 Ba 0.86312 0.86312 0.86312 1.00000
  Ba4 Ba 0.13441 0.13441 0.13441 1.00000
  Tb1 Tb 0.00003 0.00003 0.00003 1.00000
  Mo1 Mo 0.57612 0.57612 0.57612 1.00000
  W1 W 0.42220 0.42220 0.42220 1.00000
  O1 O 0.38698 0.38698 0.86311 1.00000
  O2 O 0.86311 0.38698 0.38698 1.00000
  O3 O 0.38698 0.86311 0.38698 1.00000
  O4 O 0.61412 0.61412 0.13661 1.00000
  O5 O 0.13661 0.61412 0.61412 1.00000
  O6 O 0.61412 0.13661 0.61412 1.00000
  O7 O 0.22390 0.22390 0.68699 1.00000
  O8 O 0.68699 0.22390 0.22390 1.00000
  O9 O 0.22390 0.68699 0.22390 1.00000
  O10 O 0.77599 0.77599 0.31515 1.00000
  O11 O 0.31515 0.77599 0.77599 1.00000
  O12 O 0.77599 0.31515 0.77599 1.00000
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