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Tb6DySc4

Alexandria ALEX

Alex-ID: agm006103643 · Space group: Fmm2 (#42)

Basic Information

Formula
Tb6DySc4
Alex-ID
agm006103643
Elements
3
Sites
11
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
338.54
ų
Cell a
9.5699
Å
Cell b
9.2239
Å
Cell c
9.2239
Å
α angle
54.13
°
β angle
139.85
°
γ angle
139.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6DySc4
Tb
6.00 · 54.5%
Dy
1.00 · 9.1%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3122
eV/atom
Formation energy
0.3095
eV/atom
Corrected total energy
-54.3189
eV
Raw total energy
-54.3189
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_367_spg8

Decomposition

Tb5Dy Tb Sc

Computed at

2023-10-18 03:29:54

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: agm006103643).

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 agm006103643
data_agm006103643
_cell_length_a     9.56990
_cell_length_b     9.22387
_cell_length_c     9.22387
_cell_angle_alpha  54.12528
_cell_angle_beta   139.84780
_cell_angle_gamma  139.84781
_cell_volume       338.53786
_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 0.84046 0.46861 1.00000
  Tb2 Tb 0.00000 0.46861 0.84046 1.00000
  Tb3 Tb 0.63290 0.64694 0.64694 1.00000
  Tb4 Tb 0.50000 0.49979 0.99979 1.00000
  Tb5 Tb 0.36710 0.01404 0.01404 1.00000
  Tb6 Tb 0.50000 0.99979 0.49979 1.00000
  Dy1 Dy 0.00000 0.00296 0.00296 1.00000
  Sc1 Sc 0.00000 0.51908 0.17355 1.00000
  Sc2 Sc 0.36121 0.34800 0.34800 1.00000
  Sc3 Sc 1.00000 0.17355 0.51908 1.00000
  Sc4 Sc 0.63879 0.98679 0.98679 1.00000
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