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Dy7Y3Th2

Alexandria ALEX

Alex-ID: agm005603698 · Space group: Cmmm (#65)

Basic Information

Formula
Dy7Y3Th2
Alex-ID
agm005603698
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
415.72
ų
Cell a
3.6394
Å
Cell b
5.5960
Å
Cell c
20.4937
Å
α angle
90.00
°
β angle
95.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Y3Th2
Dy
7.00 · 58.3%
Y
3.00 · 25.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2892
eV/atom
Formation energy
0.2825
eV/atom
Corrected total energy
-63.0702
eV
Raw total energy
-63.0702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
21.3156
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C7_198_spg65

Decomposition

Y2Th Dy5Y DyTh

Computed at

2023-06-13 18:27:01.629730

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: agm005603698).

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 agm005603698
data_agm005603698
_cell_length_a     3.63944
_cell_length_b     5.59605
_cell_length_c     20.49373
_cell_angle_alpha  89.99994
_cell_angle_beta   95.11694
_cell_angle_gamma  90.00000
_cell_volume       415.72174
_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 0.28567 0.50000 0.57107 1.00000
  Dy2 Dy 0.71433 0.50000 0.42893 1.00000
  Dy3 Dy 0.41531 0.00000 0.83171 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.58469 1.00000 0.16829 1.00000
  Dy6 Dy 0.06671 0.50000 0.13240 1.00000
  Dy7 Dy 0.93329 0.50000 0.86760 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.82923 1.00000 0.65947 1.00000
  Y3 Y 0.17077 0.00000 0.34053 1.00000
  Th1 Th 0.36185 0.50000 0.72480 1.00000
  Th2 Th 0.63815 0.50000 0.27520 1.00000
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