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TbDyGa4

Alexandria ALEX

Alex-ID: agm077718322 · Space group: Immm (#71)

Basic Information

Formula
TbDyGa4
Alex-ID
agm077718322
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
126.40
ų
Cell a
5.8804
Å
Cell b
5.8804
Å
Cell c
5.8804
Å
α angle
137.91
°
β angle
103.13
°
γ angle
91.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDyGa4
Tb
1.00 · 16.7%
Dy
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.6502
eV/atom
Corrected total energy
-25.2546
eV
Raw total energy
-25.2546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
2.3575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

Tb(DyGa3)2 Tb2DyGa6

Computed at

2025-01-09 13:05:49

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: agm077718322).

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 agm077718322
data_agm077718322
_cell_length_a     5.88038
_cell_length_b     5.88038
_cell_length_c     5.88038
_cell_angle_alpha  137.90780
_cell_angle_beta   103.12933
_cell_angle_gamma  91.76402
_cell_volume       126.39853
_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 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.91658 0.74989 0.16668 1.00000
  Ga2 Ga 0.08342 0.25011 0.83332 1.00000
  Ga3 Ga 0.41679 0.25011 0.16668 1.00000
  Ga4 Ga 0.58321 0.74989 0.83332 1.00000
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