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Tb5Pr2SmDy

Alexandria ALEX

Alex-ID: agm005166324 · Space group: I4/mcm (#140)

Basic Information

Formula
Tb5Pr2SmDy
Alex-ID
agm005166324
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
599.26
ų
Cell a
8.7014
Å
Cell b
8.7014
Å
Cell c
10.0250
Å
α angle
115.72
°
β angle
115.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Pr2SmDy
Tb
10.00 · 55.6%
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2784
eV/atom
Formation energy
0.2680
eV/atom
Corrected total energy
-79.2898
eV
Raw total energy
-79.2898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Tb4PrSm3 Tb4Pr3Sm Tb5Pr Tb(SmDy3)2

Computed at

2023-01-17 21:56:02.369437

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: agm005166324).

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 agm005166324
data_agm005166324
_cell_length_a     8.70140
_cell_length_b     8.70140
_cell_length_c     10.02500
_cell_angle_alpha  115.72073
_cell_angle_beta   115.72073
_cell_angle_gamma  90.00000
_cell_volume       599.26022
_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 0.92821 0.42821 0.28013 1.00000
  Tb2 Tb 0.64808 0.14808 0.71987 1.00000
  Tb3 Tb 0.07179 0.57179 0.71987 1.00000
  Tb4 Tb 0.14808 0.07179 0.71987 1.00000
  Tb5 Tb 0.57179 0.64808 0.71987 1.00000
  Tb6 Tb 0.85192 0.92821 0.28013 1.00000
  Tb7 Tb 0.42821 0.35192 0.28013 1.00000
  Tb8 Tb 0.35192 0.85192 0.28013 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.11855 0.38145 0.00000 1.00000
  Pr2 Pr 0.61855 0.11855 1.00000 1.00000
  Pr3 Pr 0.38145 0.88145 0.00000 1.00000
  Pr4 Pr 0.88145 0.61855 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
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