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Tb2Dy2Ga4Cu

Alexandria ALEX

Alex-ID: agm004567973 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Dy2Ga4Cu
Alex-ID
agm004567973
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.76
ų
Cell a
6.5093
Å
Cell b
6.5093
Å
Cell c
6.5093
Å
α angle
97.66
°
β angle
115.68
°
γ angle
115.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Ga4Cu
Tb
2.00 · 22.2%
Dy
2.00 · 22.2%
Ga
4.00 · 44.4%
Cu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
-0.3244
eV/atom
Corrected total energy
-37.6692
eV
Raw total energy
-37.6692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
7.3416
Total magnetisation
-0.0153
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

TbDyGa2 TbGa DyGaCu

Computed at

2022-06-19 12:36:02.289516

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: agm004567973).

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 agm004567973
data_agm004567973
_cell_length_a     6.50929
_cell_length_b     6.50929
_cell_length_c     6.50929
_cell_angle_alpha  97.66226
_cell_angle_beta   115.67929
_cell_angle_gamma  115.67929
_cell_volume       205.76374
_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 1.00000 0.69054 0.69054 1.00000
  Tb2 Tb 0.00000 0.30946 0.30946 1.00000
  Dy1 Dy 0.50000 0.75000 0.25000 1.00000
  Dy2 Dy 0.50000 0.25000 0.75000 1.00000
  Ga1 Ga 0.00000 0.75936 0.24064 1.00000
  Ga2 Ga 0.51871 0.75936 0.75936 1.00000
  Ga3 Ga 0.00000 0.24064 0.75936 1.00000
  Ga4 Ga 0.48129 0.24064 0.24064 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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