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Dy4ThSc2

Alexandria ALEX

Alex-ID: agm014719862 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy4ThSc2
Alex-ID
agm014719862
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.92
ų
Cell a
19.3522
Å
Cell b
19.3522
Å
Cell c
19.3522
Å
α angle
10.47
°
β angle
10.47
°
γ angle
10.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ThSc2
Dy
4.00 · 57.1%
Th
1.00 · 14.3%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0420
eV/atom
Formation energy
0.0377
eV/atom
Corrected total energy
-38.2365
eV
Raw total energy
-38.2365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0523
eV
DOS at Fermi level
13.3010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_947_spg166

Decomposition

Dy2Th Dy Sc

Computed at

2025-04-19 05:45:25

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: agm014719862).

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 agm014719862
data_agm014719862
_cell_length_a     19.35225
_cell_length_b     19.35225
_cell_length_c     19.35225
_cell_angle_alpha  10.47186
_cell_angle_beta   10.47186
_cell_angle_gamma  10.47186
_cell_volume       207.91870
_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 0.61881 0.61881 0.61881 1.00000
  Dy2 Dy 0.90130 0.90130 0.90130 1.00000
  Dy3 Dy 0.38119 0.38119 0.38119 1.00000
  Dy4 Dy 0.09870 0.09870 0.09870 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.81200 0.81200 0.81200 1.00000
  Sc2 Sc 0.18800 0.18800 0.18800 1.00000
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