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Tb2Dy8Sc3

Alexandria ALEX

Alex-ID: agm005606914 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Dy8Sc3
Alex-ID
agm005606914
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.20
ų
Cell a
5.9297
Å
Cell b
8.6184
Å
Cell c
8.6184
Å
α angle
80.75
°
β angle
71.73
°
γ angle
71.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy8Sc3
Tb
2.00 · 15.4%
Dy
8.00 · 61.5%
Sc
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1950
eV/atom
Formation energy
0.1913
eV/atom
Corrected total energy
-62.6025
eV
Raw total energy
-62.6025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2617
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B3C8_520_spg12

Decomposition

Tb5Dy TbDy5 Sc

Computed at

2023-06-16 09:05:00.072969

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: agm005606914).

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 agm005606914
data_agm005606914
_cell_length_a     5.92974
_cell_length_b     8.61844
_cell_length_c     8.61844
_cell_angle_alpha  80.74756
_cell_angle_beta   71.73016
_cell_angle_gamma  71.73023
_cell_volume       396.20494
_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 0.33945 0.31965 0.31965 1.00000
  Tb2 Tb 0.66055 0.68035 0.68035 1.00000
  Dy1 Dy 0.22789 0.58791 0.58791 1.00000
  Dy2 Dy 0.77211 0.41209 0.41209 1.00000
  Dy3 Dy 0.88481 0.13591 0.13591 1.00000
  Dy4 Dy 0.11519 0.86409 0.86409 1.00000
  Dy5 Dy 0.64849 0.61174 0.07711 1.00000
  Dy6 Dy 0.64849 0.07711 0.61174 1.00000
  Dy7 Dy 0.35151 0.92289 0.38826 1.00000
  Dy8 Dy 0.35151 0.38826 0.92289 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 1.00000 0.26688 0.73312 1.00000
  Sc3 Sc 0.00000 0.73312 0.26688 1.00000
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