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Tb(Pr3Y4)2

Alexandria ALEX

Alex-ID: agm066993232 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tb(Pr3Y4)2
Alex-ID
agm066993232
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
504.72
ų
Cell a
6.3208
Å
Cell b
6.3196
Å
Cell c
15.0478
Å
α angle
89.97
°
β angle
102.16
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr3Y4)2
Tb
1.00 · 6.7%
Pr
6.00 · 40.0%
Y
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.0016
eV/atom
Corrected total energy
-85.0651
eV
Raw total energy
-85.0651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.7606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_71_spg148

Decomposition

Tb5Pr3 PrY2 Pr

Computed at

2024-12-20 18:27:07

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: agm066993232).

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 agm066993232
data_agm066993232
_cell_length_a     6.32084
_cell_length_b     6.31960
_cell_length_c     15.04776
_cell_angle_alpha  89.97420
_cell_angle_beta   102.16458
_cell_angle_gamma  120.04196
_cell_volume       504.71825
_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 0.53336 0.93286 0.79874 1.00000
  Pr2 Pr 0.80155 0.73461 0.20127 1.00000
  Pr3 Pr 0.13413 0.39975 0.20128 1.00000
  Pr4 Pr 0.86587 0.60025 0.79872 1.00000
  Pr5 Pr 0.19845 0.26539 0.79873 1.00000
  Pr6 Pr 0.46664 0.06714 0.20126 1.00000
  Y1 Y 0.26810 0.80066 0.40248 1.00000
  Y2 Y 0.06510 0.86614 0.59754 1.00000
  Y3 Y 0.39868 0.53293 0.59753 1.00000
  Y4 Y 0.66666 0.33334 0.00001 1.00000
  Y5 Y 0.33334 0.66666 0.99999 1.00000
  Y6 Y 0.60132 0.46707 0.40247 1.00000
  Y7 Y 0.93490 0.13386 0.40246 1.00000
  Y8 Y 0.73190 0.19934 0.59752 1.00000
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