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Tb(Pr2Y5)2

Alexandria ALEX

Alex-ID: agm005997879 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(Pr2Y5)2
Alex-ID
agm005997879
Elements
3
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
520.26
ų
Cell a
7.9783
Å
Cell b
9.0068
Å
Cell c
9.0068
Å
α angle
78.69
°
β angle
63.71
°
γ angle
63.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Pr2Y5)2
Tb
1.00 · 6.7%
Pr
4.00 · 26.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.2776
eV/atom
Formation energy
0.2688
eV/atom
Corrected total energy
-84.3664
eV
Raw total energy
-84.3664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_59_spg139

Decomposition

TbPrY4 PrY2

Computed at

2023-08-08 19:48:14.609818

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: agm005997879).

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 agm005997879
data_agm005997879
_cell_length_a     7.97829
_cell_length_b     9.00682
_cell_length_c     9.00682
_cell_angle_alpha  78.68736
_cell_angle_beta   63.71079
_cell_angle_gamma  63.71079
_cell_volume       520.26100
_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 0.22806 0.99959 0.54429 1.00000
  Pr2 Pr 0.77235 0.45571 0.99959 1.00000
  Pr3 Pr 0.22765 0.54429 0.00041 1.00000
  Pr4 Pr 0.77194 0.00041 0.45571 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70843 0.20908 0.79075 1.00000
  Y3 Y 0.08249 0.20925 0.20908 1.00000
  Y4 Y 0.50082 0.79075 0.79092 1.00000
  Y5 Y 0.70826 0.79092 0.20925 1.00000
  Y6 Y 0.29157 0.79092 0.20925 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.29174 0.20908 0.79075 1.00000
  Y9 Y 0.49918 0.20925 0.20908 1.00000
  Y10 Y 0.91751 0.79075 0.79092 1.00000
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