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Ba3TbMg2(WO6)2

Alexandria ALEX

Alex-ID: agm010819980 · Space group: P1 (#1)

Basic Information

Formula
Ba3TbMg2(WO6)2
Alex-ID
agm010819980
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
273.76
ų
Cell a
5.7642
Å
Cell b
5.7939
Å
Cell c
8.1982
Å
α angle
90.61
°
β angle
90.24
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3TbMg2(WO6)2
Ba
3.00 · 15.0%
Tb
1.00 · 5.0%
Mg
2.00 · 10.0%
W
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0674
eV/atom
Formation energy
-2.9616
eV/atom
Corrected total energy
-158.2257
eV
Raw total energy
-141.0962
eV

Electronic Structure

Indirect band gap
2.2226
eV
Direct band gap
2.2309
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Tb3WO7 Ba2MgWO6 Tb2WO6 MgO W

Computed at

2024-11-02 06:17:41.369194

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: agm010819980).

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 agm010819980
data_agm010819980
_cell_length_a     5.76420
_cell_length_b     5.79386
_cell_length_c     8.19819
_cell_angle_alpha  90.61146
_cell_angle_beta   90.24001
_cell_angle_gamma  90.61872
_cell_volume       273.76045
_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 0.00538 0.00827 0.25106 1.00000
  Ba2 Ba 0.49990 0.50350 0.25511 1.00000
  Ba3 Ba 0.99981 0.98644 0.74958 1.00000
  Tb1 Tb 0.48209 0.43409 0.77957 1.00000
  Mg1 Mg 0.00194 0.50284 0.50337 1.00000
  Mg2 Mg 0.49874 0.98457 0.99761 1.00000
  W1 W 0.00010 0.49830 0.99431 1.00000
  W2 W 0.49928 0.00607 0.50263 1.00000
  O1 O 0.71602 0.27473 0.53598 1.00000
  O2 O 0.27745 0.27893 0.00094 1.00000
  O3 O 0.26788 0.76516 0.49123 1.00000
  O4 O 0.70642 0.69261 0.95129 1.00000
  O5 O 0.25297 0.23744 0.48653 1.00000
  O6 O 0.77010 0.24245 0.96984 1.00000
  O7 O 0.74607 0.78307 0.51475 1.00000
  O8 O 0.21395 0.76255 0.01641 1.00000
  O9 O 0.97204 0.50422 0.24201 1.00000
  O10 O 0.47072 0.02956 0.74292 1.00000
  O11 O 0.08684 0.49548 0.75126 1.00000
  O12 O 0.53229 0.00971 0.26359 1.00000
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