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La2Dy(TeO)2

Alexandria ALEX

Alex-ID: agm004540475 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Dy(TeO)2
Alex-ID
agm004540475
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
165.76
ų
Cell a
4.4428
Å
Cell b
4.4428
Å
Cell c
8.9664
Å
α angle
104.34
°
β angle
104.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy(TeO)2
La
2.00 · 28.6%
Dy
1.00 · 14.3%
Te
2.00 · 28.6%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2976
eV/atom
Formation energy
-2.5042
eV/atom
Corrected total energy
-48.1876
eV
Raw total energy
-46.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1006
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Dy2TeO2 LaTe La2TeO2

Computed at

2022-06-22 23:47:10.554699

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: agm004540475).

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 agm004540475
data_agm004540475
_cell_length_a     4.44279
_cell_length_b     4.44279
_cell_length_c     8.96642
_cell_angle_alpha  104.34416
_cell_angle_beta   104.34416
_cell_angle_gamma  90.00000
_cell_volume       165.76390
_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
  La1 La 0.38837 0.38837 0.77674 1.00000
  La2 La 0.61163 0.61163 0.22326 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.18208 0.18208 0.36415 1.00000
  Te2 Te 0.81792 0.81792 0.63585 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
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