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YTeO5

Alexandria ALEX

Alex-ID: agm005807415 · Space group: Immm (#71)

Basic Information

Formula
YTeO5
Alex-ID
agm005807415
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
103.74
ų
Cell a
3.9005
Å
Cell b
5.5757
Å
Cell c
5.5757
Å
α angle
71.42
°
β angle
69.53
°
γ angle
69.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTeO5
Y
1.00 · 14.3%
Te
1.00 · 14.3%
O
5.00 · 71.4%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-2.1810
eV/atom
Corrected total energy
-49.6624
eV
Raw total energy
-46.1510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
2.3664
Total magnetisation
1.0316
μB

Additional Information

Prototype ID

ABC5_522_spg71

Decomposition

Y2TeO6 YO8 TeO3

Computed at

2023-07-17 14:23:16.452085

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: agm005807415).

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 agm005807415
data_agm005807415
_cell_length_a     3.90047
_cell_length_b     5.57572
_cell_length_c     5.57572
_cell_angle_alpha  71.41900
_cell_angle_beta   69.53202
_cell_angle_gamma  69.53202
_cell_volume       103.73511
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  O1 O 0.76925 0.23080 0.23080 1.00000
  O2 O 0.00000 0.29600 0.70400 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 1.00000 0.70400 0.29600 1.00000
  O5 O 0.23075 0.76920 0.76920 1.00000
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