TbCu(WO4)2

Alexandria ALEX

Alex-ID: agm005248176 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

TbCu(WO4)2

Alex-ID

agm005248176

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

310.69

Å³

Cell a

7.1314

Cell b

7.3515

Cell c

7.4191

α angle

113.72

β angle

116.05

γ angle

91.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

TbCu(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.0422

eV/atom

Formation energy

-2.3552

eV/atom

Corrected total energy

-205.2539

Raw total energy

-176.6133

Electronic Structure

Indirect band gap

1.4469

Direct band gap

1.4927

DOS at Fermi level

-0.0003

Total magnetisation

0.1329

μB

Additional Information

Prototype ID

ABC2D8_56_spg2

Decomposition

WO3 CuO Tb2WO6 Cu

Computed at

2023-05-10 02:50:24.684884

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: agm005248176).

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 agm005248176
data_agm005248176
_cell_length_a     7.13138
_cell_length_b     7.35146
_cell_length_c     7.41911
_cell_angle_alpha  113.71675
_cell_angle_beta   116.05009
_cell_angle_gamma  91.12146
_cell_volume       310.69327
_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 0.18289 0.28428 0.45465 1.00000
  Tb2 Tb 0.81711 0.71572 0.54535 1.00000
  Cu1 Cu 0.73184 0.31367 0.92991 1.00000
  Cu2 Cu 0.26816 0.68633 0.07009 1.00000
  W1 W 0.25315 0.29217 0.01890 1.00000
  W2 W 0.74685 0.70783 0.98110 1.00000
  W3 W 0.65108 0.11268 0.29320 1.00000
  W4 W 0.34892 0.88732 0.70680 1.00000
  O1 O 0.55107 0.45367 0.75801 1.00000
  O2 O 0.44893 0.54633 0.24199 1.00000
  O3 O 0.02895 0.30280 0.08238 1.00000
  O4 O 0.97105 0.69720 0.91762 1.00000
  O5 O 0.17184 0.32828 0.76800 1.00000
  O6 O 0.82816 0.67172 0.23200 1.00000
  O7 O 0.81940 0.37445 0.44928 1.00000
  O8 O 0.18060 0.62555 0.55072 1.00000
  O9 O 0.61741 0.81583 0.73575 1.00000
  O10 O 0.38259 0.18417 0.26425 1.00000
  O11 O 0.48233 0.82830 0.01275 1.00000
  O12 O 0.51767 0.17170 0.98725 1.00000
  O13 O 0.71123 0.01426 0.49335 1.00000
  O14 O 0.86888 0.02115 0.20353 1.00000
  O15 O 0.28877 0.98574 0.50665 1.00000
  O16 O 0.13112 0.97885 0.79647 1.00000

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