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Dy2Th3Sc

Alexandria ALEX

Alex-ID: agm005678628 · Space group: Cmcm (#63)

Basic Information

Formula
Dy2Th3Sc
Alex-ID
agm005678628
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
373.34
ų
Cell a
6.6729
Å
Cell b
11.0931
Å
Cell c
7.4968
Å
α angle
137.72
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th3Sc
Dy
4.00 · 33.3%
Th
6.00 · 50.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2092
eV/atom
Formation energy
0.1966
eV/atom
Corrected total energy
-73.2533
eV
Raw total energy
-73.2533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_893_spg63

Decomposition

DyTh3 DyTh Sc

Computed at

2023-08-24 20:51:48.569726

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: agm005678628).

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 agm005678628
data_agm005678628
_cell_length_a     6.67295
_cell_length_b     11.09310
_cell_length_c     7.49675
_cell_angle_alpha  137.71954
_cell_angle_beta   89.98656
_cell_angle_gamma  90.00000
_cell_volume       373.33956
_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 0.75033 0.43858 0.33839 1.00000
  Dy2 Dy 0.24967 0.56142 0.66161 1.00000
  Dy3 Dy 0.25033 0.89982 0.33839 1.00000
  Dy4 Dy 0.74967 0.10018 0.66161 1.00000
  Th1 Th 0.00007 0.16415 0.32856 1.00000
  Th2 Th 0.49993 0.83559 0.67144 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.50000 0.50000 0.00000 1.00000
  Th5 Th 0.99993 0.83585 0.67144 1.00000
  Th6 Th 0.50007 0.16441 0.32856 1.00000
  Sc1 Sc 0.25000 0.22756 0.00000 1.00000
  Sc2 Sc 0.75000 0.77244 1.00000 1.00000
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