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Tb2WO6

Alexandria ALEX

Alex-ID: agm003484963 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tb2WO6
Alex-ID
agm003484963
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
260.81
ų
Cell a
5.5172
Å
Cell b
5.7108
Å
Cell c
8.3180
Å
α angle
90.00
°
β angle
95.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2WO6
Tb
4.00 · 22.2%
W
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-3.2321
eV/atom
Corrected total energy
-162.1122
eV
Raw total energy
-144.9827
eV

Electronic Structure

Indirect band gap
3.6432
eV
Direct band gap
3.6833
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1121_spg14

Decomposition

Tb2WO6

Computed at

2022-03-10 11:14:04.420118

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: agm003484963).

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 agm003484963
data_agm003484963
_cell_length_a     5.51719
_cell_length_b     5.71078
_cell_length_c     8.31800
_cell_angle_alpha  90.00000
_cell_angle_beta   95.65138
_cell_angle_gamma  90.00000
_cell_volume       260.80520
_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
  Tb1 Tb 0.96042 0.42867 0.77071 1.00000
  Tb2 Tb 0.53958 0.92867 0.72929 1.00000
  Tb3 Tb 0.46042 0.07133 0.27071 1.00000
  Tb4 Tb 0.03958 0.57133 0.22929 1.00000
  W1 W 0.50000 0.50000 0.00000 1.00000
  W2 W 0.00000 0.00000 0.50000 1.00000
  O1 O 0.82880 0.89086 0.29946 1.00000
  O2 O 0.85586 0.74011 0.61446 1.00000
  O3 O 0.78333 0.68112 0.95266 1.00000
  O4 O 0.71667 0.18112 0.54734 1.00000
  O5 O 0.64414 0.24011 0.88554 1.00000
  O6 O 0.67120 0.39086 0.20054 1.00000
  O7 O 0.17120 0.10914 0.70054 1.00000
  O8 O 0.14414 0.25989 0.38554 1.00000
  O9 O 0.21667 0.31888 0.04734 1.00000
  O10 O 0.28333 0.81888 0.45266 1.00000
  O11 O 0.35586 0.75989 0.11446 1.00000
  O12 O 0.32880 0.60914 0.79946 1.00000
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