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Te(AsO2)2

Alexandria ALEX

Alex-ID: agm005488000 · Space group: Cmm2 (#35)

Basic Information

Formula
Te(AsO2)2
Alex-ID
agm005488000
Elements
3
Sites
7
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
125.68
ų
Cell a
3.5748
Å
Cell b
6.9638
Å
Cell c
6.5856
Å
α angle
112.99
°
β angle
90.13
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(AsO2)2
Te
1.00 · 14.3%
As
2.00 · 28.6%
O
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3193
eV/atom
Formation energy
-1.1676
eV/atom
Corrected total energy
-40.4467
eV
Raw total energy
-37.6376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0640
eV
DOS at Fermi level
1.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1750_spg35

Decomposition

As2O3 Te TeO2

Computed at

2023-03-18 00:58:54.765620

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: agm005488000).

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 agm005488000
data_agm005488000
_cell_length_a     3.57479
_cell_length_b     6.96379
_cell_length_c     6.58560
_cell_angle_alpha  112.99429
_cell_angle_beta   90.13442
_cell_angle_gamma  120.57588
_cell_volume       125.68191
_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 0.67213 0.52431 0.66655 1.00000
  As1 As 0.98517 0.52281 0.16619 1.00000
  As2 As 0.48538 0.02316 0.16696 1.00000
  O1 O 0.29722 0.14787 0.40574 1.00000
  O2 O 0.78608 0.63844 0.40384 1.00000
  O3 O 0.55823 0.40865 0.92739 1.00000
  O4 O 0.04874 0.90112 0.92932 1.00000
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