Navigation

HEAS Data Platform · Materials Science Database

Te2W2N2O15

Alexandria ALEX

Alex-ID: agm005223568 · Space group: Imm2 (#44)

Alexandria Database API

Basic Information

Formula
Te2W2N2O15
Alex-ID
agm005223568
Elements
4
Sites
21
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
281.77
ų
Cell a
7.3494
Å
Cell b
7.3494
Å
Cell c
7.3494
Å
α angle
120.12
°
β angle
119.36
°
γ angle
90.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2W2N2O15
Te
2.00 · 9.5%
W
2.00 · 9.5%
N
2.00 · 9.5%
O
15.00 · 71.4%

Energy & Stability

Energy above hull
0.6813
eV/atom
Formation energy
-0.8486
eV/atom
Corrected total energy
-140.2885
eV
Raw total energy
-121.0522
eV

Electronic Structure

Indirect band gap
0.2680
eV
Direct band gap
0.2708
eV
DOS at Fermi level
2.4996
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

A2B2C2D15_1_spg44

Decomposition

Te2O5 WO3 NO2

Computed at

2023-05-08 17:03:32.017504

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: agm005223568).

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 agm005223568
data_agm005223568
_cell_length_a     7.34942
_cell_length_b     7.34942
_cell_length_c     7.34942
_cell_angle_alpha  120.12382
_cell_angle_beta   119.35887
_cell_angle_gamma  90.44986
_cell_volume       281.77337
_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 0.78797 0.53806 0.75010 1.00000
  Te2 Te 0.78797 0.03787 0.24990 1.00000
  W1 W 0.28793 0.53769 0.75024 1.00000
  W2 W 0.78746 0.53769 0.24976 1.00000
  N1 N 0.68319 0.99313 0.69006 1.00000
  N2 N 0.30306 0.99313 0.30994 1.00000
  O1 O 0.85837 0.85837 0.00000 1.00000
  O2 O 0.22476 0.22476 0.00000 1.00000
  O3 O 0.84776 0.84933 0.37187 1.00000
  O4 O 0.47747 0.47589 0.62813 1.00000
  O5 O 0.47747 0.84933 0.00158 1.00000
  O6 O 0.84776 0.47589 0.99842 1.00000
  O7 O 0.71666 0.21666 0.50000 1.00000
  O8 O 0.09208 0.59208 0.50000 1.00000
  O9 O 0.72182 0.22460 0.12605 1.00000
  O10 O 0.09855 0.59577 0.87395 1.00000
  O11 O 0.09855 0.22460 0.50278 1.00000
  O12 O 0.72182 0.59577 0.49722 1.00000
  O13 O 0.16089 0.01128 0.85039 1.00000
  O14 O 0.16089 0.31050 0.14961 1.00000
  O15 O 0.48263 0.48263 0.00000 1.00000
Get direct link