Navigation

HEAS Data Platform · Materials Science Database

Tb(Pr2Y)6

Alexandria ALEX

Alex-ID: agm006116897 · Space group: R-3m (#166)

Basic Information

Formula
Tb(Pr2Y)6
Alex-ID
agm006116897
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
705.56
ų
Cell a
9.9170
Å
Cell b
9.9170
Å
Cell c
9.9170
Å
α angle
110.99
°
β angle
110.99
°
γ angle
110.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr2Y)6
Tb
1.00 · 5.3%
Pr
12.00 · 63.2%
Y
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4014
eV/atom
Formation energy
0.3967
eV/atom
Corrected total energy
-93.2806
eV
Raw total energy
-93.2805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
38.3964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_228_spg166

Decomposition

Tb5Pr3 PrY2 Pr

Computed at

2023-08-30 04:14:23.453391

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: agm006116897).

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 agm006116897
data_agm006116897
_cell_length_a     9.91696
_cell_length_b     9.91696
_cell_length_c     9.91696
_cell_angle_alpha  110.98551
_cell_angle_beta   110.98551
_cell_angle_gamma  110.98551
_cell_volume       705.56159
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.89091 0.10909 0.50000 1.00000
  Pr2 Pr 0.26124 0.00571 0.26124 1.00000
  Pr3 Pr 0.26124 0.26124 0.00571 1.00000
  Pr4 Pr 0.99429 0.73876 0.73876 1.00000
  Pr5 Pr 0.73876 0.73876 0.99429 1.00000
  Pr6 Pr 0.73876 0.99429 0.73876 1.00000
  Pr7 Pr 0.50000 0.89091 0.10909 1.00000
  Pr8 Pr 0.10909 0.50000 0.89091 1.00000
  Pr9 Pr 0.10909 0.89091 0.50000 1.00000
  Pr10 Pr 0.50000 0.10909 0.89091 1.00000
  Pr11 Pr 0.89091 0.50000 0.10909 1.00000
  Pr12 Pr 0.00571 0.26124 0.26124 1.00000
  Y1 Y 0.64658 0.26663 0.64658 1.00000
  Y2 Y 0.64658 0.64658 0.26663 1.00000
  Y3 Y 0.26663 0.64658 0.64658 1.00000
  Y4 Y 0.35342 0.35342 0.73337 1.00000
  Y5 Y 0.35342 0.73337 0.35342 1.00000
  Y6 Y 0.73337 0.35342 0.35342 1.00000
Get direct link