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TbPr5Sm2Dy

Alexandria ALEX

Alex-ID: agm005166323 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPr5Sm2Dy
Alex-ID
agm005166323
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
632.26
ų
Cell a
8.7318
Å
Cell b
8.7318
Å
Cell c
10.3387
Å
α angle
114.98
°
β angle
114.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr5Sm2Dy
Tb
2.00 · 11.1%
Pr
10.00 · 55.6%
Sm
4.00 · 22.2%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2933
eV/atom
Formation energy
0.2850
eV/atom
Corrected total energy
-80.0765
eV
Raw total energy
-80.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.9049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb4Pr3Sm PrSm4 Tb(SmDy3)2 Pr

Computed at

2023-01-17 22:52:09.885701

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: agm005166323).

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 agm005166323
data_agm005166323
_cell_length_a     8.73176
_cell_length_b     8.73176
_cell_length_c     10.33874
_cell_angle_alpha  114.97884
_cell_angle_beta   114.97884
_cell_angle_gamma  90.00000
_cell_volume       632.26103
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.93049 0.43049 0.28315 1.00000
  Pr2 Pr 0.64734 0.14734 0.71685 1.00000
  Pr3 Pr 0.06951 0.56951 0.71685 1.00000
  Pr4 Pr 0.14734 0.06951 0.71685 1.00000
  Pr5 Pr 0.56951 0.64734 0.71685 1.00000
  Pr6 Pr 0.85266 0.93049 0.28315 1.00000
  Pr7 Pr 0.43049 0.35266 0.28315 1.00000
  Pr8 Pr 0.35266 0.85266 0.28315 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.12028 0.37972 0.00000 1.00000
  Sm2 Sm 0.62028 0.12028 1.00000 1.00000
  Sm3 Sm 0.37972 0.87972 0.00000 1.00000
  Sm4 Sm 0.87972 0.62028 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
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