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Dy6Th2Sc3

Alexandria ALEX

Alex-ID: agm005606083 · Space group: P-1 (#2)

Basic Information

Formula
Dy6Th2Sc3
Alex-ID
agm005606083
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
326.50
ų
Cell a
6.0605
Å
Cell b
7.7263
Å
Cell c
14.3160
Å
α angle
49.56
°
β angle
60.73
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Th2Sc3
Dy
6.00 · 54.5%
Th
2.00 · 18.2%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
0.0440
eV/atom
Corrected total energy
-60.9774
eV
Raw total energy
-60.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_212_spg2

Decomposition

Dy2Th Dy Sc

Computed at

2023-06-12 22:46:03.331376

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: agm005606083).

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 agm005606083
data_agm005606083
_cell_length_a     6.06052
_cell_length_b     7.72627
_cell_length_c     14.31596
_cell_angle_alpha  49.56242
_cell_angle_beta   60.73292
_cell_angle_gamma  97.70819
_cell_volume       326.50463
_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
  Dy1 Dy 0.09047 0.63770 0.72919 1.00000
  Dy2 Dy 0.73299 0.08728 0.81684 1.00000
  Dy3 Dy 0.90953 0.36230 0.27081 1.00000
  Dy4 Dy 0.26701 0.91272 0.18316 1.00000
  Dy5 Dy 0.81733 0.72198 0.54535 1.00000
  Dy6 Dy 0.18267 0.27802 0.45465 1.00000
  Th1 Th 0.64550 0.46231 0.08798 1.00000
  Th2 Th 0.35450 0.53769 0.91202 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Sc2 Sc 0.55923 0.82921 0.35427 1.00000
  Sc3 Sc 0.44077 0.17079 0.64573 1.00000
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