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Tb8Dy2Sc

Alexandria ALEX

Alex-ID: agm005899552 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Dy2Sc
Alex-ID
agm005899552
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.25
ų
Cell a
6.3810
Å
Cell b
9.2471
Å
Cell c
9.2471
Å
α angle
42.44
°
β angle
71.95
°
γ angle
71.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Dy2Sc
Tb
8.00 · 72.7%
Dy
2.00 · 18.2%
Sc
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.2036
eV/atom
Corrected total energy
-50.3580
eV
Raw total energy
-50.3580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.8173
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_290_spg12

Decomposition

Tb5Dy TbDy5 Sc

Computed at

2023-09-30 02:12:02

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: agm005899552).

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 agm005899552
data_agm005899552
_cell_length_a     6.38099
_cell_length_b     9.24708
_cell_length_c     9.24708
_cell_angle_alpha  42.43926
_cell_angle_beta   71.94629
_cell_angle_gamma  71.94625
_cell_volume       347.25252
_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 0.30093 0.33741 0.86226 1.00000
  Tb2 Tb 0.69907 0.13774 0.66259 1.00000
  Tb3 Tb 0.31904 0.79678 0.79678 1.00000
  Tb4 Tb 0.68096 0.20322 0.20322 1.00000
  Tb5 Tb 0.30093 0.86226 0.33741 1.00000
  Tb6 Tb 0.69907 0.66259 0.13774 1.00000
  Tb7 Tb 0.75346 0.56278 0.56278 1.00000
  Tb8 Tb 0.24654 0.43722 0.43722 1.00000
  Dy1 Dy 0.88840 0.72132 0.72132 1.00000
  Dy2 Dy 0.11160 0.27868 0.27868 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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