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Dy8ThSc2

Alexandria ALEX

Alex-ID: agm003532437 · Space group: C2/m (#12)

Basic Information

Formula
Dy8ThSc2
Alex-ID
agm003532437
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.80
ų
Cell a
4.9535
Å
Cell b
7.8244
Å
Cell c
9.2480
Å
α angle
104.91
°
β angle
105.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8ThSc2
Dy
8.00 · 72.7%
Th
1.00 · 9.1%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-56.3861
eV
Raw total energy
-56.3861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
17.7783
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C8_278_spg12

Decomposition

Dy2Th Dy Sc

Computed at

2022-03-17 12:36:13.786114

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: agm003532437).

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 agm003532437
data_agm003532437
_cell_length_a     4.95355
_cell_length_b     7.82436
_cell_length_c     9.24800
_cell_angle_alpha  104.90945
_cell_angle_beta   105.53443
_cell_angle_gamma  90.00000
_cell_volume       332.80139
_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 0.40616 0.54362 0.81233 1.00000
  Dy2 Dy 0.68195 0.91161 0.36391 1.00000
  Dy3 Dy 0.86197 0.81137 0.72394 1.00000
  Dy4 Dy 0.95308 0.26831 0.90616 1.00000
  Dy5 Dy 0.13803 0.18863 0.27606 1.00000
  Dy6 Dy 0.31805 0.08839 0.63609 1.00000
  Dy7 Dy 0.59384 0.45638 0.18767 1.00000
  Dy8 Dy 0.04692 0.73169 0.09385 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.77124 0.36643 0.54248 1.00000
  Sc2 Sc 0.22876 0.63357 0.45752 1.00000
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