Navigation

HEAS Data Platform · Materials Science Database

Tb3DyHf4O14

Alexandria ALEX

Alex-ID: agm021014180 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb3DyHf4O14
Alex-ID
agm021014180
Elements
4
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
291.47
ų
Cell a
7.4415
Å
Cell b
7.4415
Å
Cell c
7.4415
Å
α angle
60.01
°
β angle
60.01
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyHf4O14
Tb
3.00 · 13.6%
Dy
1.00 · 4.5%
Hf
4.00 · 18.2%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
-4.0188
eV/atom
Corrected total energy
-216.1438
eV
Raw total energy
-206.3117
eV

Electronic Structure

Indirect band gap
3.3059
eV
Direct band gap
3.3064
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D14_3_spg166

Decomposition

Dy4Hf3O12 Tb4Hf3O12 HfO2

Computed at

2024-12-07 13:13:51.762590

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: agm021014180).

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 agm021014180
data_agm021014180
_cell_length_a     7.44155
_cell_length_b     7.44155
_cell_length_c     7.44155
_cell_angle_alpha  60.01207
_cell_angle_beta   60.01207
_cell_angle_gamma  60.01207
_cell_volume       291.47011
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.50000 0.00000 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.50000 0.00000 0.00000 1.00000
  O1 O 0.37557 0.37557 0.37557 1.00000
  O2 O 0.62443 0.62443 0.62443 1.00000
  O3 O 0.33746 0.91222 0.33746 1.00000
  O4 O 0.91249 0.33749 0.91249 1.00000
  O5 O 0.33746 0.33746 0.91222 1.00000
  O6 O 0.91249 0.91249 0.33749 1.00000
  O7 O 0.33749 0.91249 0.91249 1.00000
  O8 O 0.91222 0.33746 0.33746 1.00000
  O9 O 0.66254 0.08778 0.66254 1.00000
  O10 O 0.08751 0.66251 0.08751 1.00000
  O11 O 0.66254 0.66254 0.08778 1.00000
  O12 O 0.08751 0.08751 0.66251 1.00000
  O13 O 0.66251 0.08751 0.08751 1.00000
  O14 O 0.08778 0.66254 0.66254 1.00000
Get direct link