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Tb2Dy3Cu2

Alexandria ALEX

Alex-ID: agm011744404 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Dy3Cu2
Alex-ID
agm011744404
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.90
ų
Cell a
14.8245
Å
Cell b
14.8245
Å
Cell c
14.8245
Å
α angle
166.45
°
β angle
166.45
°
γ angle
19.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy3Cu2
Tb
2.00 · 28.6%
Dy
3.00 · 42.9%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-0.1119
eV/atom
Corrected total energy
-32.1789
eV
Raw total energy
-32.1789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4773
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

TbDy5 Tb5Dy DyCu

Computed at

2025-05-02 11:20:59

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: agm011744404).

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 agm011744404
data_agm011744404
_cell_length_a     14.82448
_cell_length_b     14.82448
_cell_length_c     14.82448
_cell_angle_alpha  166.44690
_cell_angle_beta   166.44690
_cell_angle_gamma  19.21221
_cell_volume       178.90062
_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 0.29298 0.29298 0.00000 1.00000
  Tb2 Tb 0.70702 0.70702 0.00000 1.00000
  Dy1 Dy 0.11725 0.11725 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.88275 0.88275 0.00000 1.00000
  Cu1 Cu 0.44139 0.44139 0.00000 1.00000
  Cu2 Cu 0.55861 0.55861 0.00000 1.00000
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