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Tb6PrY

Alexandria ALEX

Alex-ID: agm005759216 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb6PrY
Alex-ID
agm005759216
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
260.02
ų
Cell a
5.0582
Å
Cell b
7.1698
Å
Cell c
7.1698
Å
α angle
89.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6PrY
Tb
6.00 · 75.0%
Pr
1.00 · 12.5%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-38.9023
eV
Raw total energy
-38.9023
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.9596
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

Tb5Y PrY2 Tb5Pr

Computed at

2023-07-25 08:35:02.765948

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: agm005759216).

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 agm005759216
data_agm005759216
_cell_length_a     5.05817
_cell_length_b     7.16982
_cell_length_c     7.16982
_cell_angle_alpha  89.98275
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.02191
_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 0.25132 0.25132 1.00000
  Tb4 Tb 0.00000 0.74868 0.74868 1.00000
  Tb5 Tb 0.00000 0.74872 0.25128 1.00000
  Tb6 Tb 0.00000 0.25128 0.74872 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
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