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Tb2(Dy2Y)3

Alexandria ALEX

Alex-ID: agm003347697 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2(Dy2Y)3
Alex-ID
agm003347697
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
369.74
ų
Cell a
4.7287
Å
Cell b
4.7287
Å
Cell c
16.8698
Å
α angle
98.06
°
β angle
98.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(Dy2Y)3
Tb
2.00 · 18.2%
Dy
6.00 · 54.5%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2824
eV/atom
Formation energy
0.2776
eV/atom
Corrected total energy
-53.2230
eV
Raw total energy
-53.2230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.7197
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2022-02-02 19:56:10.597069

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: agm003347697).

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 agm003347697
data_agm003347697
_cell_length_a     4.72874
_cell_length_b     4.72874
_cell_length_c     16.86985
_cell_angle_alpha  98.05673
_cell_angle_beta   98.05673
_cell_angle_gamma  90.00000
_cell_volume       369.74164
_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 0.45415 0.45415 0.90830 1.00000
  Tb2 Tb 0.54585 0.54585 0.09170 1.00000
  Dy1 Dy 0.12043 0.62044 0.24087 1.00000
  Dy2 Dy 0.62043 0.12044 0.24087 1.00000
  Dy3 Dy 0.87957 0.37956 0.75913 1.00000
  Dy4 Dy 0.37957 0.87956 0.75913 1.00000
  Dy5 Dy 0.69375 0.69375 0.38750 1.00000
  Dy6 Dy 0.30625 0.30625 0.61250 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.79813 0.79813 0.59626 1.00000
  Y3 Y 0.20187 0.20187 0.40374 1.00000
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