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Tb2Dy3

Alexandria ALEX

Alex-ID: agm013721772 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb2Dy3
Alex-ID
agm013721772
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
157.09
ų
Cell a
3.5601
Å
Cell b
3.5601
Å
Cell c
14.3124
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3
Tb
2.00 · 40.0%
Dy
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0140
eV/atom
Formation energy
0.0091
eV/atom
Corrected total energy
-23.0303
eV
Raw total energy
-23.0303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1840
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3_419_spg5

Decomposition

TbDy5 Tb5Dy

Computed at

2025-04-14 00:25:15

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: agm013721772).

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 agm013721772
data_agm013721772
_cell_length_a     3.56006
_cell_length_b     3.56006
_cell_length_c     14.31237
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       157.09271
_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 0.66667 0.33333 0.70092 1.00000
  Tb2 Tb 0.33333 0.66667 0.29908 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.33333 0.66667 0.90088 1.00000
  Dy3 Dy 0.66667 0.33333 0.09912 1.00000
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