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Tb3(Dy4Y)2

Alexandria ALEX

Alex-ID: agm005605632 · Space group: Immm (#71)

Basic Information

Formula
Tb3(Dy4Y)2
Alex-ID
agm005605632
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
423.79
ų
Cell a
5.5981
Å
Cell b
6.8018
Å
Cell c
11.9688
Å
α angle
106.51
°
β angle
103.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(Dy4Y)2
Tb
3.00 · 23.1%
Dy
8.00 · 61.5%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1666
eV/atom
Formation energy
0.1617
eV/atom
Corrected total energy
-61.5505
eV
Raw total energy
-61.5505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_363_spg71

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2023-06-16 16:08:06.268205

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: agm005605632).

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 agm005605632
data_agm005605632
_cell_length_a     5.59807
_cell_length_b     6.80177
_cell_length_c     11.96881
_cell_angle_alpha  106.50694
_cell_angle_beta   103.50726
_cell_angle_gamma  89.99970
_cell_volume       423.78745
_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 0.50000 0.00000 0.00000 1.00000
  Tb2 Tb 1.00000 0.26297 0.00000 1.00000
  Tb3 Tb 0.00000 0.73703 1.00000 1.00000
  Dy1 Dy 0.42477 0.42520 0.85040 1.00000
  Dy2 Dy 0.57523 0.57480 0.14960 1.00000
  Dy3 Dy 0.31820 0.81857 0.63713 1.00000
  Dy4 Dy 0.68180 0.18143 0.36287 1.00000
  Dy5 Dy 0.15215 0.88965 0.30340 1.00000
  Dy6 Dy 0.15215 0.41375 0.30340 1.00000
  Dy7 Dy 0.84785 0.58625 0.69660 1.00000
  Dy8 Dy 0.84785 0.11035 0.69660 1.00000
  Y1 Y 0.72337 0.72321 0.44643 1.00000
  Y2 Y 0.27663 0.27679 0.55357 1.00000
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