Te2W(NO4)2

Alexandria ALEX

Alex-ID: agm005249799 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Te2W(NO4)2

Alex-ID

agm005249799

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

504.59

Å³

Cell a

7.1809

Cell b

7.6277

Cell c

9.3587

α angle

79.85

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Te2W(NO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.5396

eV/atom

Formation energy

-0.9211

eV/atom

Corrected total energy

-173.5634

Raw total energy

-153.6247

Electronic Structure

Indirect band gap

0.5198

Direct band gap

0.5311

DOS at Fermi level

0.0724

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

AB2C2D8_230_spg4

Decomposition

N2O WO3 TeO2

Computed at

2023-05-10 22:39:22.923011

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: agm005249799).

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 agm005249799
data_agm005249799
_cell_length_a     7.18094
_cell_length_b     7.62771
_cell_length_c     9.35868
_cell_angle_alpha  79.85135
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.59322
_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
  Te1 Te 0.83069 0.96107 0.02728 1.00000
  Te2 Te 0.33069 0.03893 0.97272 1.00000
  Te3 Te 0.48223 0.90781 0.67284 1.00000
  Te4 Te 0.98223 0.09219 0.32716 1.00000
  W1 W 0.54524 0.10976 0.26560 1.00000
  W2 W 0.04524 0.89024 0.73440 1.00000
  N1 N 0.07965 0.45959 0.21303 1.00000
  N2 N 0.57965 0.54041 0.78697 1.00000
  N3 N 0.53110 0.59393 0.39594 1.00000
  N4 N 0.03110 0.40607 0.60406 1.00000
  O1 O 0.76610 0.24555 0.32448 1.00000
  O2 O 0.26610 0.75445 0.67552 1.00000
  O3 O 0.40668 0.30076 0.21961 1.00000
  O4 O 0.90668 0.69924 0.78039 1.00000
  O5 O 0.45387 0.01245 0.44880 1.00000
  O6 O 0.95387 0.98755 0.55120 1.00000
  O7 O 0.65391 0.14614 0.05360 1.00000
  O8 O 0.15391 0.85386 0.94640 1.00000
  O9 O 0.29117 0.07625 0.70998 1.00000
  O10 O 0.79117 0.92375 0.29002 1.00000
  O11 O 0.89225 0.06143 0.82234 1.00000
  O12 O 0.39225 0.93857 0.17766 1.00000
  O13 O 0.52507 0.89680 0.89979 1.00000
  O14 O 0.02507 0.10320 0.10021 1.00000
  O15 O 0.59568 0.42447 0.72288 1.00000
  O16 O 0.09568 0.57553 0.27712 1.00000

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