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Dy7Y2Th3

Alexandria ALEX

Alex-ID: agm005603707 · Space group: P2/m (#10)

Basic Information

Formula
Dy7Y2Th3
Alex-ID
agm005603707
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
383.89
ų
Cell a
3.4892
Å
Cell b
6.3512
Å
Cell c
17.8705
Å
α angle
75.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7Y2Th3
Dy
7.00 · 58.3%
Y
2.00 · 16.7%
Th
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
0.0975
eV/atom
Corrected total energy
-66.2489
eV
Raw total energy
-66.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Y2Th Dy5Y DyTh

Computed at

2023-06-13 17:49:47.708427

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: agm005603707).

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 agm005603707
data_agm005603707
_cell_length_a     3.48924
_cell_length_b     6.35120
_cell_length_c     17.87048
_cell_angle_alpha  75.78022
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.89132
_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 0.50000 0.24491 0.49588 1.00000
  Dy2 Dy 0.50000 0.75509 0.50412 1.00000
  Dy3 Dy 0.00000 0.55544 0.16446 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 0.00000 0.44456 0.83554 1.00000
  Dy6 Dy 0.50000 0.93132 0.83251 1.00000
  Dy7 Dy 0.50000 0.06868 0.16749 1.00000
  Y1 Y 0.50000 0.62857 0.32795 1.00000
  Y2 Y 0.50000 0.37143 0.67205 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.12193 0.33886 1.00000
  Th3 Th 0.00000 0.87807 0.66114 1.00000
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