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TbPr5Y2

Alexandria ALEX

Alex-ID: agm005838121 · Space group: C2/c (#15)

Basic Information

Formula
TbPr5Y2
Alex-ID
agm005838121
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
560.83
ų
Cell a
9.9110
Å
Cell b
9.9110
Å
Cell c
13.5196
Å
α angle
44.97
°
β angle
44.97
°
γ angle
76.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5Y2
Tb
2.00 · 12.5%
Pr
10.00 · 62.5%
Y
4.00 · 25.0%

Energy & Stability

Energy above hull
0.2096
eV/atom
Formation energy
0.2055
eV/atom
Corrected total energy
-79.6686
eV
Raw total energy
-79.6686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
26.4620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1130_spg74

Decomposition

Tb5Pr3 PrY2 Pr

Computed at

2023-09-06 03:27:05

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: agm005838121).

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 agm005838121
data_agm005838121
_cell_length_a     9.91101
_cell_length_b     9.91101
_cell_length_c     13.51958
_cell_angle_alpha  44.96985
_cell_angle_beta   44.96984
_cell_angle_gamma  76.47765
_cell_volume       560.82631
_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 0.75832 0.24168 0.25000 1.00000
  Tb2 Tb 0.24168 0.75832 0.75000 1.00000
  Pr1 Pr 0.50813 0.49187 0.75000 1.00000
  Pr2 Pr 0.49187 0.50813 0.25000 1.00000
  Pr3 Pr 0.45047 0.97735 0.77476 1.00000
  Pr4 Pr 0.99949 0.98408 0.13241 1.00000
  Pr5 Pr 0.97735 0.45047 0.27476 1.00000
  Pr6 Pr 0.01592 0.00051 0.36759 1.00000
  Pr7 Pr 0.98408 0.99949 0.63241 1.00000
  Pr8 Pr 0.00051 0.01592 0.86759 1.00000
  Pr9 Pr 0.02265 0.54953 0.72524 1.00000
  Pr10 Pr 0.54953 0.02265 0.22524 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.00000 0.50000 0.50000 1.00000
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