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Dy(Y5Th2)2

Alexandria ALEX

Alex-ID: agm005998712 · Space group: I4/m (#87)

Basic Information

Formula
Dy(Y5Th2)2
Alex-ID
agm005998712
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
582.26
ų
Cell a
7.7711
Å
Cell b
9.4881
Å
Cell c
9.4881
Å
α angle
80.35
°
β angle
65.83
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Y5Th2)2
Dy
1.00 · 6.7%
Y
10.00 · 66.7%
Th
4.00 · 26.7%

Energy & Stability

Energy above hull
0.8615
eV/atom
Formation energy
0.8504
eV/atom
Corrected total energy
-86.1676
eV
Raw total energy
-86.1675
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
29.6130
Total magnetisation
0.0247
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

Y2Th Dy5Y DyY5

Computed at

2023-08-08 17:58:18.880659

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: agm005998712).

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 agm005998712
data_agm005998712
_cell_length_a     7.77111
_cell_length_b     9.48811
_cell_length_c     9.48811
_cell_angle_alpha  80.34558
_cell_angle_beta   65.82543
_cell_angle_gamma  65.82543
_cell_volume       582.26364
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.65060 0.29980 0.89847 1.00000
  Y3 Y 0.04960 0.10153 0.29980 1.00000
  Y4 Y 0.45093 0.89847 0.70020 1.00000
  Y5 Y 0.84887 0.70020 0.10153 1.00000
  Y6 Y 0.34940 0.70020 0.10153 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.15113 0.29980 0.89847 1.00000
  Y9 Y 0.54907 0.10153 0.29980 1.00000
  Y10 Y 0.95040 0.89847 0.70020 1.00000
  Th1 Th 0.39829 0.80333 0.40010 1.00000
  Th2 Th 0.79838 0.59990 0.80333 1.00000
  Th3 Th 0.20162 0.40010 0.19667 1.00000
  Th4 Th 0.60171 0.19667 0.59990 1.00000
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