Tb2W(SeO5)2

Alexandria ALEX

Alex-ID: agm019553597 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Tb2W(SeO5)2

Alex-ID

agm019553597

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

421.03

Å³

Cell a

5.4101

Cell b

6.9287

Cell c

12.0154

α angle

86.49

β angle

85.05

γ angle

69.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb2W(SeO5)2

4.00 · 13.3%

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0103

eV/atom

Formation energy

-2.4850

eV/atom

Corrected total energy

-232.1133

Raw total energy

-209.3655

Electronic Structure

Indirect band gap

3.9589

Direct band gap

3.9987

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_20_spg2

Decomposition

Tb2W(SeO4)3 Tb2WO6

Computed at

2024-10-15 16:47:21.749944

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: agm019553597).

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 agm019553597
data_agm019553597
_cell_length_a     5.41015
_cell_length_b     6.92866
_cell_length_c     12.01536
_cell_angle_alpha  86.49488
_cell_angle_beta   85.05427
_cell_angle_gamma  69.85359
_cell_volume       421.02722
_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 0.90711 0.11741 0.64350 1.00000
  Tb2 Tb 0.83291 0.30610 0.95335 1.00000
  Tb3 Tb 0.16709 0.69390 0.04665 1.00000
  Tb4 Tb 0.09289 0.88259 0.35650 1.00000
  W1 W 0.63282 0.73469 0.57675 1.00000
  W2 W 0.36718 0.26531 0.42325 1.00000
  Se1 Se 0.40687 0.10726 0.13326 1.00000
  Se2 Se 0.74376 0.58691 0.22790 1.00000
  Se3 Se 0.25624 0.41309 0.77210 1.00000
  Se4 Se 0.59313 0.89274 0.86674 1.00000
  O1 O 0.79091 0.82928 0.74279 1.00000
  O2 O 0.41824 0.72706 0.19809 1.00000
  O3 O 0.12248 0.49964 0.90347 1.00000
  O4 O 0.86944 0.87116 0.52884 1.00000
  O5 O 0.18880 0.52905 0.38398 1.00000
  O6 O 0.48752 0.26889 0.55975 1.00000
  O7 O 0.67672 0.14821 0.34046 1.00000
  O8 O 0.55164 0.66231 0.92041 1.00000
  O9 O 0.44836 0.33769 0.07959 1.00000
  O10 O 0.17369 0.06599 0.04950 1.00000
  O11 O 0.58176 0.27294 0.80191 1.00000
  O12 O 0.20909 0.17072 0.25721 1.00000
  O13 O 0.11102 0.22193 0.78351 1.00000
  O14 O 0.87752 0.50036 0.09653 1.00000
  O15 O 0.88898 0.77807 0.21649 1.00000
  O16 O 0.82631 0.93401 0.95050 1.00000
  O17 O 0.81120 0.47095 0.61602 1.00000
  O18 O 0.51248 0.73111 0.44025 1.00000
  O19 O 0.13056 0.12884 0.47116 1.00000
  O20 O 0.32328 0.85179 0.65954 1.00000

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