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Tb3Dy4Sc3

Alexandria ALEX

Alex-ID: agm005688047 · Space group: Amm2 (#38)

Basic Information

Formula
Tb3Dy4Sc3
Alex-ID
agm005688047
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
297.59
ų
Cell a
3.6266
Å
Cell b
9.0587
Å
Cell c
9.0587
Å
α angle
90.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy4Sc3
Tb
3.00 · 30.0%
Dy
4.00 · 40.0%
Sc
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
0.0910
eV/atom
Corrected total energy
-50.3965
eV
Raw total energy
-50.3965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
8.3430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Tb5Dy TbDy5 Sc

Computed at

2023-06-29 09:02:14.431110

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: agm005688047).

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 agm005688047
data_agm005688047
_cell_length_a     3.62663
_cell_length_b     9.05874
_cell_length_c     9.05874
_cell_angle_alpha  90.48061
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.59331
_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 0.50266 0.00198 1.00000
  Tb2 Tb 0.00000 0.99802 0.49734 1.00000
  Tb3 Tb 0.50000 0.16968 0.83032 1.00000
  Dy1 Dy 0.00000 0.63071 0.36929 1.00000
  Dy2 Dy 0.00000 0.37724 0.62276 1.00000
  Dy3 Dy 0.00000 0.86337 0.87504 1.00000
  Dy4 Dy 0.00000 0.12496 0.13663 1.00000
  Sc1 Sc 0.50000 0.82997 0.17003 1.00000
  Sc2 Sc 0.50000 0.33299 0.32960 1.00000
  Sc3 Sc 0.50000 0.67040 0.66701 1.00000
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