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Dy5(ThSc)2

Alexandria ALEX

Alex-ID: agm005566211 · Space group: Imma (#74)

Basic Information

Formula
Dy5(ThSc)2
Alex-ID
agm005566211
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
555.11
ų
Cell a
6.0616
Å
Cell b
11.4706
Å
Cell c
10.2869
Å
α angle
123.89
°
β angle
107.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(ThSc)2
Dy
10.00 · 55.6%
Th
4.00 · 22.2%
Sc
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2445
eV/atom
Formation energy
0.2377
eV/atom
Corrected total energy
-96.7737
eV
Raw total energy
-96.7737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
29.2073
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_259_spg46

Decomposition

Dy2Th Dy Sc

Computed at

2023-06-03 09:09:12.893280

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: agm005566211).

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 agm005566211
data_agm005566211
_cell_length_a     6.06156
_cell_length_b     11.47058
_cell_length_c     10.28686
_cell_angle_alpha  123.88570
_cell_angle_beta   107.13514
_cell_angle_gamma  89.99999
_cell_volume       555.10527
_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 0.80103 0.86564 0.10393 1.00000
  Dy2 Dy 0.19897 0.76170 0.89606 1.00000
  Dy3 Dy 0.80290 0.36564 0.10393 1.00000
  Dy4 Dy 0.19710 0.26170 0.89606 1.00000
  Dy5 Dy 0.60372 0.66803 0.70351 1.00000
  Dy6 Dy 0.39628 0.96452 0.29649 1.00000
  Dy7 Dy 0.59979 0.16803 0.70351 1.00000
  Dy8 Dy 0.40021 0.46452 0.29649 1.00000
  Dy9 Dy 0.99796 0.06718 0.50000 1.00000
  Dy10 Dy 0.00204 0.56718 0.50000 1.00000
  Th1 Th 0.00000 0.06383 0.00000 1.00000
  Th2 Th 0.50000 0.56383 0.00000 1.00000
  Th3 Th 0.70475 0.81590 0.50000 1.00000
  Th4 Th 0.29525 0.31590 0.50000 1.00000
  Sc1 Sc 0.91086 0.42881 0.72843 1.00000
  Sc2 Sc 0.08914 0.70039 0.27157 1.00000
  Sc3 Sc 0.31757 0.92881 0.72843 1.00000
  Sc4 Sc 0.68243 0.20039 0.27157 1.00000
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