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TbPr2Dy5Tm

Alexandria ALEX

Alex-ID: agm005166901 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPr2Dy5Tm
Alex-ID
agm005166901
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
588.26
ų
Cell a
8.6102
Å
Cell b
8.6102
Å
Cell c
10.0015
Å
α angle
115.50
°
β angle
115.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2Dy5Tm
Tb
2.00 · 11.1%
Pr
4.00 · 22.2%
Dy
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2822
eV/atom
Formation energy
0.2764
eV/atom
Corrected total energy
-78.4047
eV
Raw total energy
-78.4047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

TbDy5 PrDy5 Tb2Pr3Dy DyTm5

Computed at

2023-01-17 21:59:51.007318

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: agm005166901).

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 agm005166901
data_agm005166901
_cell_length_a     8.61022
_cell_length_b     8.61022
_cell_length_c     10.00149
_cell_angle_alpha  115.49591
_cell_angle_beta   115.49591
_cell_angle_gamma  90.00000
_cell_volume       588.25741
_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 0.25000 0.50000 1.00000
  Tb2 Tb 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.11891 0.38109 0.00000 1.00000
  Pr2 Pr 0.61891 0.11891 0.00000 1.00000
  Pr3 Pr 0.38109 0.88109 1.00000 1.00000
  Pr4 Pr 0.88109 0.61891 0.00000 1.00000
  Dy1 Dy 0.92746 0.42746 0.28339 1.00000
  Dy2 Dy 0.64407 0.14407 0.71661 1.00000
  Dy3 Dy 0.07254 0.57254 0.71661 1.00000
  Dy4 Dy 0.14407 0.07254 0.71661 1.00000
  Dy5 Dy 0.57254 0.64407 0.71661 1.00000
  Dy6 Dy 0.85593 0.92746 0.28339 1.00000
  Dy7 Dy 0.42746 0.35593 0.28339 1.00000
  Dy8 Dy 0.35593 0.85593 0.28339 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.75000 0.25000 0.50000 1.00000
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