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Te2W2N2O

Alexandria ALEX

Alex-ID: agm005486474 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Te2W2N2O
Alex-ID
agm005486474
Elements
4
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.47
ų
Cell a
6.7221
Å
Cell b
6.7221
Å
Cell c
6.7221
Å
α angle
147.02
°
β angle
92.87
°
γ angle
96.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2W2N2O
Te
2.00 · 28.6%
W
2.00 · 28.6%
N
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
1.1830
eV/atom
Formation energy
0.4202
eV/atom
Corrected total energy
-50.1118
eV
Raw total energy
-40.7075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0420
eV
DOS at Fermi level
3.5445
Total magnetisation
2.8667
μB

Additional Information

Prototype ID

AB2C2D2_161_spg71

Decomposition

Te2W W2N3 Te WO2

Computed at

2023-03-18 01:50:59.973448

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: agm005486474).

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 agm005486474
data_agm005486474
_cell_length_a     6.72212
_cell_length_b     6.72212
_cell_length_c     6.72212
_cell_angle_alpha  147.01557
_cell_angle_beta   92.86642
_cell_angle_gamma  96.38299
_cell_volume       158.47442
_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 0.34641 0.15041 0.80400 1.00000
  Te2 Te 0.65359 0.45759 0.80400 1.00000
  W1 W 0.79226 0.30339 0.09565 1.00000
  W2 W 0.20774 0.30339 0.51113 1.00000
  N1 N 0.76175 0.80343 0.56518 1.00000
  N2 N 0.23825 0.80343 0.04167 1.00000
  O1 O 0.00000 0.30338 0.30338 1.00000
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