YTe(WO4)2

Alexandria ALEX

Alex-ID: agm005266607 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

YTe(WO4)2

Alex-ID

agm005266607

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

357.46

Å³

Cell a

5.1098

Cell b

6.6225

Cell c

10.9945

α angle

105.17

β angle

94.85

γ angle

91.14

Composition

Element Composition (atomic fraction)

Composition Info

Formula

YTe(WO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

Energy & Stability

Energy above hull

0.1371

eV/atom

Formation energy

-2.2727

eV/atom

Corrected total energy

-204.8990

Raw total energy

-176.2583

Electronic Structure

Indirect band gap

1.3814

Direct band gap

1.4023

DOS at Fermi level

-0.0004

Total magnetisation

1.9841

μB

Additional Information

Prototype ID

ABC2D8_1044_spg2

Decomposition

Y2Te5O13 Y2WO6 WO3 Te

Computed at

2023-05-10 03:33:40.487841

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: agm005266607).

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 agm005266607
data_agm005266607
_cell_length_a     5.10980
_cell_length_b     6.62254
_cell_length_c     10.99454
_cell_angle_alpha  105.16971
_cell_angle_beta   94.85057
_cell_angle_gamma  91.13710
_cell_volume       357.46212
_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
  Y1 Y 0.78506 0.73075 0.72554 1.00000
  Y2 Y 0.21494 0.26925 0.27446 1.00000
  Te1 Te 0.28571 0.35723 0.75074 1.00000
  Te2 Te 0.71429 0.64277 0.24926 1.00000
  W1 W 0.75708 0.14840 0.50457 1.00000
  W2 W 0.75258 0.14985 0.99654 1.00000
  W3 W 0.24292 0.85160 0.49543 1.00000
  W4 W 0.24742 0.85015 0.00346 1.00000
  O1 O 0.60658 0.30208 0.89761 1.00000
  O2 O 0.93905 0.40185 0.63198 1.00000
  O3 O 0.39342 0.69792 0.10239 1.00000
  O4 O 0.06095 0.59815 0.36802 1.00000
  O5 O 0.55349 0.86794 0.39309 1.00000
  O6 O 0.98659 0.97623 0.11068 1.00000
  O7 O 0.44651 0.13206 0.60691 1.00000
  O8 O 0.01341 0.02377 0.88932 1.00000
  O9 O 0.07221 0.63174 0.87708 1.00000
  O10 O 0.40325 0.71853 0.60575 1.00000
  O11 O 0.92779 0.36826 0.12292 1.00000
  O12 O 0.59675 0.28147 0.39425 1.00000
  O13 O 0.54389 0.87091 0.89983 1.00000
  O14 O 0.45611 0.12909 0.10017 1.00000
  O15 O 0.91848 0.93046 0.59307 1.00000
  O16 O 0.08152 0.06954 0.40693 1.00000

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