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TbDy8Er5

Alexandria ALEX

Alex-ID: agm006114150 · Space group: I-4 (#82)

Basic Information

Formula
TbDy8Er5
Alex-ID
agm006114150
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.23
ų
Cell a
8.3699
Å
Cell b
8.3699
Å
Cell c
8.3699
Å
α angle
111.17
°
β angle
106.12
°
γ angle
111.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy8Er5
Tb
1.00 · 7.1%
Dy
8.00 · 57.1%
Er
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2622
eV/atom
Formation energy
0.2577
eV/atom
Corrected total energy
-60.6692
eV
Raw total energy
-60.6692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
21.1934
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Dy5Er4 Tb(DyEr3)2 TbDy5

Computed at

2023-08-13 18:44:01.982330

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: agm006114150).

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 agm006114150
data_agm006114150
_cell_length_a     8.36990
_cell_length_b     8.36992
_cell_length_c     8.36990
_cell_angle_alpha  111.17019
_cell_angle_beta   106.12404
_cell_angle_gamma  111.17030
_cell_volume       450.23198
_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 0.50000 0.75000 1.00000
  Dy1 Dy 0.16388 0.73763 0.07926 1.00000
  Dy2 Dy 0.92074 0.08462 0.65837 1.00000
  Dy3 Dy 0.72687 0.25386 0.33264 1.00000
  Dy4 Dy 0.66736 0.39423 0.92123 1.00000
  Dy5 Dy 0.52700 0.60577 0.27313 1.00000
  Dy6 Dy 0.57375 0.91538 0.83612 1.00000
  Dy7 Dy 0.34163 0.26237 0.42625 1.00000
  Dy8 Dy 0.07877 0.74614 0.47300 1.00000
  Er1 Er 0.03685 0.32007 0.13453 1.00000
  Er2 Er 0.86546 0.90232 0.18554 1.00000
  Er3 Er 0.81446 0.67993 0.71678 1.00000
  Er4 Er 0.50000 0.00000 0.50000 1.00000
  Er5 Er 0.28322 0.09768 0.96315 1.00000
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