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Dy2Th5Sc4

Alexandria ALEX

Alex-ID: agm005643752 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Th5Sc4
Alex-ID
agm005643752
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
324.64
ų
Cell a
3.4190
Å
Cell b
11.6975
Å
Cell c
14.3497
Å
α angle
142.72
°
β angle
69.07
°
γ angle
106.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th5Sc4
Dy
2.00 · 18.2%
Th
5.00 · 45.5%
Sc
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0637
eV/atom
Formation energy
0.0536
eV/atom
Corrected total energy
-71.0558
eV
Raw total energy
-71.0558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
17.1473
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_526_spg12

Decomposition

DyTh3 DyTh Sc

Computed at

2023-06-24 08:40:56.050462

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: agm005643752).

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 agm005643752
data_agm005643752
_cell_length_a     3.41904
_cell_length_b     11.69749
_cell_length_c     14.34971
_cell_angle_alpha  142.72229
_cell_angle_beta   69.07281
_cell_angle_gamma  106.97528
_cell_volume       324.64223
_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 0.20291 0.79218 0.39407 1.00000
  Dy2 Dy 0.79709 0.20782 0.60593 1.00000
  Th1 Th 0.15021 0.31430 0.10872 1.00000
  Th2 Th 0.33735 0.13136 0.19409 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.66265 0.86864 0.80591 1.00000
  Th5 Th 0.84979 0.68570 0.89128 1.00000
  Sc1 Sc 0.40435 0.59813 0.46388 1.00000
  Sc2 Sc 0.45223 0.05931 0.73919 1.00000
  Sc3 Sc 0.59565 0.40187 0.53612 1.00000
  Sc4 Sc 0.54777 0.94069 0.26081 1.00000
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