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Dy8ThSc2

Alexandria ALEX

Alex-ID: agm005991741 · Space group: Immm (#71)

Basic Information

Formula
Dy8ThSc2
Alex-ID
agm005991741
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
339.74
ų
Cell a
5.3049
Å
Cell b
8.2238
Å
Cell c
9.1954
Å
α angle
116.56
°
β angle
106.73
°
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
0.1353
eV/atom
Formation energy
0.1326
eV/atom
Corrected total energy
-55.4571
eV
Raw total energy
-55.4571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
19.8417
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Dy2Th Dy Sc

Computed at

2023-09-29 22:21:13

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: agm005991741).

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 agm005991741
data_agm005991741
_cell_length_a     5.30487
_cell_length_b     8.22379
_cell_length_c     9.19536
_cell_angle_alpha  116.55772
_cell_angle_beta   106.73214
_cell_angle_gamma  90.00007
_cell_volume       339.73504
_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 0.64696 0.85347 0.29393 1.00000
  Dy2 Dy 0.35316 0.55954 0.70631 1.00000
  Dy3 Dy 0.15826 0.15848 0.31673 1.00000
  Dy4 Dy 0.99996 0.29487 0.99990 1.00000
  Dy5 Dy 0.84174 0.84152 0.68327 1.00000
  Dy6 Dy 0.64684 0.44046 0.29369 1.00000
  Dy7 Dy 0.35304 0.14653 0.70607 1.00000
  Dy8 Dy 0.00004 0.70513 0.00010 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Sc1 Sc 0.20065 0.70053 0.40136 1.00000
  Sc2 Sc 0.79935 0.29947 0.59864 1.00000
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