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Tb2Dy3Y

Alexandria ALEX

Alex-ID: agm022106963 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tb2Dy3Y
Alex-ID
agm022106963
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
379.90
ų
Cell a
9.4313
Å
Cell b
9.4313
Å
Cell c
11.5250
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Y
Tb
4.00 · 33.3%
Dy
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.0017
eV/atom
Corrected total energy
-59.0979
eV
Raw total energy
-59.0979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
12.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2025-01-17 11:25:31

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: agm022106963).

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 agm022106963
data_agm022106963
_cell_length_a     9.43131
_cell_length_b     9.43131
_cell_length_c     11.52496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.24808
_cell_volume       379.90495
_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 0.72277 0.27723 0.25000 1.00000
  Tb2 Tb 0.27723 0.72277 0.75000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.83328 0.16672 0.00055 1.00000
  Dy2 Dy 0.16672 0.83328 0.99945 1.00000
  Dy3 Dy 0.16672 0.83328 0.50055 1.00000
  Dy4 Dy 0.83328 0.16672 0.49945 1.00000
  Dy5 Dy 0.38894 0.61106 0.25000 1.00000
  Dy6 Dy 0.61106 0.38894 0.75000 1.00000
  Y1 Y 0.05578 0.94422 0.25000 1.00000
  Y2 Y 0.94422 0.05578 0.75000 1.00000
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