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Dy2Th(ScRu2)3

Alexandria ALEX

Alex-ID: agm044431222 · Space group: Immm (#71)

Basic Information

Formula
Dy2Th(ScRu2)3
Alex-ID
agm044431222
Elements
4
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
220.61
ų
Cell a
8.1359
Å
Cell b
8.1359
Å
Cell c
8.1359
Å
α angle
146.34
°
β angle
131.75
°
γ angle
60.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Th(ScRu2)3
Dy
2.00 · 16.7%
Th
1.00 · 8.3%
Sc
3.00 · 25.0%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-0.5020
eV/atom
Corrected total energy
-97.3039
eV
Raw total energy
-97.3039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

ThSc3Ru4 Dy4Ru3 DyRu2

Computed at

2025-03-12 23:58:14

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: agm044431222).

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 agm044431222
data_agm044431222
_cell_length_a     8.13586
_cell_length_b     8.13586
_cell_length_c     8.13586
_cell_angle_alpha  146.34391
_cell_angle_beta   131.75149
_cell_angle_gamma  60.11371
_cell_volume       220.60906
_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 0.83440 0.83440 0.00000 1.00000
  Dy2 Dy 0.16560 0.16560 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Sc1 Sc 0.67275 0.17275 0.50000 1.00000
  Sc2 Sc 0.32725 0.82725 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.41757 0.66361 0.75396 1.00000
  Ru2 Ru 0.25796 0.00000 0.25796 1.00000
  Ru3 Ru 0.58243 0.33639 0.24604 1.00000
  Ru4 Ru 0.09035 0.33639 0.75396 1.00000
  Ru5 Ru 0.74204 0.00000 0.74204 1.00000
  Ru6 Ru 0.90965 0.66361 0.24604 1.00000
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