Navigation

HEAS Data Platform · Materials Science Database

Dy5Ta3O14

Alexandria ALEX

Alex-ID: agm020969780 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy5Ta3O14
Alex-ID
agm020969780
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
285.44
ų
Cell a
7.3743
Å
Cell b
7.3743
Å
Cell c
7.3743
Å
α angle
60.29
°
β angle
60.29
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Ta3O14
Dy
5.00 · 22.7%
Ta
3.00 · 13.6%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-3.6711
eV/atom
Corrected total energy
-208.7556
eV
Raw total energy
-198.9235
eV

Electronic Structure

Indirect band gap
0.1088
eV
Direct band gap
0.1389
eV
DOS at Fermi level
3.1786
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A3B5C14_19_spg166

Decomposition

Dy3TaO7 DyTaO4 Ta

Computed at

2024-12-07 11:54:57.788079

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: agm020969780).

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 agm020969780
data_agm020969780
_cell_length_a     7.37433
_cell_length_b     7.37433
_cell_length_c     7.37433
_cell_angle_alpha  60.29178
_cell_angle_beta   60.29178
_cell_angle_gamma  60.29178
_cell_volume       285.43754
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.00000 0.50000 0.50000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.50000 1.00000
  Ta3 Ta 0.50000 0.00000 0.00000 1.00000
  O1 O 0.62288 0.62288 0.62288 1.00000
  O2 O 0.37712 0.37712 0.37712 1.00000
  O3 O 0.33549 0.90051 0.33549 1.00000
  O4 O 0.89669 0.37089 0.89669 1.00000
  O5 O 0.33549 0.33549 0.90051 1.00000
  O6 O 0.89669 0.89669 0.37089 1.00000
  O7 O 0.37089 0.89669 0.89669 1.00000
  O8 O 0.90051 0.33549 0.33549 1.00000
  O9 O 0.66451 0.09949 0.66451 1.00000
  O10 O 0.10331 0.62911 0.10331 1.00000
  O11 O 0.66451 0.66451 0.09949 1.00000
  O12 O 0.10331 0.10331 0.62911 1.00000
  O13 O 0.62911 0.10331 0.10331 1.00000
  O14 O 0.09949 0.66451 0.66451 1.00000
Get direct link