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Dy10YTh4

Alexandria ALEX

Alex-ID: agm005998696 · Space group: I4/m (#87)

Basic Information

Formula
Dy10YTh4
Alex-ID
agm005998696
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
503.11
ų
Cell a
10.7023
Å
Cell b
8.6974
Å
Cell c
8.6974
Å
α angle
67.76
°
β angle
52.03
°
γ angle
52.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy10YTh4
Dy
10.00 · 66.7%
Y
1.00 · 6.7%
Th
4.00 · 26.7%

Energy & Stability

Energy above hull
0.4023
eV/atom
Formation energy
0.3936
eV/atom
Corrected total energy
-76.2854
eV
Raw total energy
-76.2854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.9384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_62_spg87

Decomposition

Dy2Th Dy5Y DyTh

Computed at

2023-08-08 21:43:29.919338

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: agm005998696).

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 agm005998696
data_agm005998696
_cell_length_a     10.70235
_cell_length_b     8.69736
_cell_length_c     8.69736
_cell_angle_alpha  67.75608
_cell_angle_beta   52.02885
_cell_angle_gamma  52.02886
_cell_volume       503.10605
_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 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.54418 0.32737 0.90235 1.00000
  Dy3 Dy 0.12845 0.09765 0.32737 1.00000
  Dy4 Dy 0.55347 0.90235 0.67263 1.00000
  Dy5 Dy 0.77390 0.67263 0.09765 1.00000
  Dy6 Dy 0.45582 0.67263 0.09765 1.00000
  Dy7 Dy 0.75000 0.50000 0.50000 1.00000
  Dy8 Dy 0.22610 0.32737 0.90235 1.00000
  Dy9 Dy 0.44653 0.09765 0.32737 1.00000
  Dy10 Dy 0.87155 0.90235 0.67263 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.33957 0.72604 0.59482 1.00000
  Th2 Th 0.93439 0.40518 0.72604 1.00000
  Th3 Th 0.06561 0.59482 0.27396 1.00000
  Th4 Th 0.66043 0.27396 0.40518 1.00000
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