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Dy3Th5Sc4

Alexandria ALEX

Alex-ID: agm005695745 · Space group: P-1 (#2)

Basic Information

Formula
Dy3Th5Sc4
Alex-ID
agm005695745
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.20
ų
Cell a
6.0143
Å
Cell b
9.1095
Å
Cell c
15.2383
Å
α angle
151.51
°
β angle
101.56
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Th5Sc4
Dy
3.00 · 25.0%
Th
5.00 · 41.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1830
eV/atom
Formation energy
0.1727
eV/atom
Corrected total energy
-74.1763
eV
Raw total energy
-74.1763
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5791
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A3B4C5_132_spg2

Decomposition

DyTh3 DyTh Sc

Computed at

2023-06-29 14:03:13.900717

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: agm005695745).

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 agm005695745
data_agm005695745
_cell_length_a     6.01426
_cell_length_b     9.10952
_cell_length_c     15.23833
_cell_angle_alpha  151.50559
_cell_angle_beta   101.56230
_cell_angle_gamma  90.20577
_cell_volume       360.19960
_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 0.75120 0.38962 0.50821 1.00000
  Dy2 Dy 0.00000 1.00000 0.50000 1.00000
  Dy3 Dy 0.24880 0.61038 0.49180 1.00000
  Th1 Th 0.37880 0.66159 0.75891 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.51775 0.37451 0.03095 1.00000
  Th4 Th 0.48225 0.62548 0.96905 1.00000
  Th5 Th 0.62120 0.33841 0.24109 1.00000
  Sc1 Sc 0.88290 0.12515 0.76907 1.00000
  Sc2 Sc 0.97210 0.76177 0.95008 1.00000
  Sc3 Sc 0.02790 0.23823 0.04992 1.00000
  Sc4 Sc 0.11710 0.87485 0.23093 1.00000
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