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Dy4Th2Sc5

Alexandria ALEX

Alex-ID: agm005674276 · Space group: P-1 (#2)

Basic Information

Formula
Dy4Th2Sc5
Alex-ID
agm005674276
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
315.10
ų
Cell a
3.3883
Å
Cell b
8.4620
Å
Cell c
15.0974
Å
α angle
102.50
°
β angle
131.54
°
γ angle
78.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Th2Sc5
Dy
4.00 · 36.4%
Th
2.00 · 18.2%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0617
eV/atom
Corrected total energy
-64.2390
eV
Raw total energy
-64.2390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.8490
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_772_spg12

Decomposition

Dy2Th Sc

Computed at

2023-06-22 13:37:28.896923

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: agm005674276).

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 agm005674276
data_agm005674276
_cell_length_a     3.38830
_cell_length_b     8.46197
_cell_length_c     15.09744
_cell_angle_alpha  102.50268
_cell_angle_beta   131.54447
_cell_angle_gamma  78.04594
_cell_volume       315.09519
_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 0.23877 0.20010 0.53207 1.00000
  Dy2 Dy 0.46277 0.73721 0.17981 1.00000
  Dy3 Dy 0.76123 0.79990 0.46793 1.00000
  Dy4 Dy 0.53723 0.26279 0.82019 1.00000
  Th1 Th 0.05582 0.64278 0.88713 1.00000
  Th2 Th 0.94418 0.35722 0.11287 1.00000
  Sc1 Sc 0.86912 0.54904 0.63451 1.00000
  Sc2 Sc 0.13088 0.45096 0.36549 1.00000
  Sc3 Sc 0.99116 0.91192 0.73162 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.00884 0.08808 0.26838 1.00000
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