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Dy2TeO3

Alexandria ALEX

Alex-ID: agm003425005 · Space group: C2/m (#12)

Basic Information

Formula
Dy2TeO3
Alex-ID
agm003425005
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
211.44
ų
Cell a
3.8576
Å
Cell b
6.5812
Å
Cell c
9.6681
Å
α angle
114.50
°
β angle
90.00
°
γ angle
107.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TeO3
Dy
4.00 · 33.3%
Te
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2074
eV/atom
Formation energy
-3.1369
eV/atom
Corrected total energy
-92.0902
eV
Raw total energy
-87.8764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2180
eV
DOS at Fermi level
1.8345
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1259_spg12

Decomposition

Dy2O3 Te

Computed at

2022-02-13 20:27:37.409528

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: agm003425005).

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 agm003425005
data_agm003425005
_cell_length_a     3.85756
_cell_length_b     6.58118
_cell_length_c     9.66815
_cell_angle_alpha  114.50362
_cell_angle_beta   90.00000
_cell_angle_gamma  107.04215
_cell_volume       211.44050
_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
  Dy1 Dy 0.52428 0.04856 0.76784 1.00000
  Dy2 Dy 0.47572 0.95144 0.23216 1.00000
  Dy3 Dy 0.84081 0.68161 0.44032 1.00000
  Dy4 Dy 0.15919 0.31839 0.55968 1.00000
  Te1 Te 0.86597 0.73195 0.92165 1.00000
  Te2 Te 0.13403 0.26805 0.07835 1.00000
  O1 O 0.34541 0.69081 0.57894 1.00000
  O2 O 0.01947 0.03894 0.65360 1.00000
  O3 O 0.69873 0.39746 0.73527 1.00000
  O4 O 0.30127 0.60254 0.26473 1.00000
  O5 O 0.98053 0.96106 0.34640 1.00000
  O6 O 0.65459 0.30919 0.42106 1.00000
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