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TbPr2DyEr5

Alexandria ALEX

Alex-ID: agm005166975 · Space group: I4/mcm (#140)

Basic Information

Formula
TbPr2DyEr5
Alex-ID
agm005166975
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
580.05
ų
Cell a
8.6066
Å
Cell b
8.6066
Å
Cell c
9.9175
Å
α angle
115.72
°
β angle
115.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPr2DyEr5
Tb
2.00 · 11.1%
Pr
4.00 · 22.2%
Dy
2.00 · 11.1%
Er
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2766
eV/atom
Formation energy
0.2710
eV/atom
Corrected total energy
-78.3582
eV
Raw total energy
-78.3582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.7148
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrDyEr4 DyEr15 Pr2Er7 Tb2Pr3Dy

Computed at

2023-01-17 22:17:35.510997

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: agm005166975).

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 agm005166975
data_agm005166975
_cell_length_a     8.60665
_cell_length_b     8.60665
_cell_length_c     9.91748
_cell_angle_alpha  115.71616
_cell_angle_beta   115.71616
_cell_angle_gamma  90.00000
_cell_volume       580.05094
_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 0.11826 0.38174 0.00000 1.00000
  Pr2 Pr 0.61826 0.11826 0.00000 1.00000
  Pr3 Pr 0.38174 0.88174 1.00000 1.00000
  Pr4 Pr 0.88174 0.61826 0.00000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
  Er1 Er 0.92789 0.42789 0.28171 1.00000
  Er2 Er 0.64618 0.14618 0.71829 1.00000
  Er3 Er 0.07211 0.57211 0.71829 1.00000
  Er4 Er 0.14618 0.07211 0.71829 1.00000
  Er5 Er 0.57211 0.64618 0.71829 1.00000
  Er6 Er 0.85382 0.92789 0.28171 1.00000
  Er7 Er 0.42789 0.35382 0.28171 1.00000
  Er8 Er 0.35382 0.85382 0.28171 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.00000 0.00000 0.00000 1.00000
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