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Dy2(Y2U)3

Alexandria ALEX

Alex-ID: agm011915693 · Space group: C2/m (#12)

Basic Information

Formula
Dy2(Y2U)3
Alex-ID
agm011915693
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.83
ų
Cell a
8.1141
Å
Cell b
8.1141
Å
Cell c
14.5969
Å
α angle
57.41
°
β angle
57.41
°
γ angle
23.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2(Y2U)3
Dy
2.00 · 18.2%
Y
6.00 · 54.5%
U
3.00 · 27.3%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
0.3058
eV/atom
Corrected total energy
-78.4861
eV
Raw total energy
-78.4861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
25.1134
Total magnetisation
4.7640
μB

Additional Information

Prototype ID

A2B3C6_788_spg2

Decomposition

Dy5Y DyY5 U

Computed at

2024-07-14 14:04:20.738009

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: agm011915693).

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 agm011915693
data_agm011915693
_cell_length_a     8.11410
_cell_length_b     8.11410
_cell_length_c     14.59690
_cell_angle_alpha  57.41458
_cell_angle_beta   57.41458
_cell_angle_gamma  23.64346
_cell_volume       321.83114
_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 0.19410 0.19410 0.72743 1.00000
  Dy2 Dy 0.80590 0.80590 0.27257 1.00000
  Y1 Y 0.27639 0.27639 0.09015 1.00000
  Y2 Y 0.54106 0.54106 0.18606 1.00000
  Y3 Y 0.72361 0.72361 0.90985 1.00000
  Y4 Y 0.45894 0.45894 0.81394 1.00000
  Y5 Y 0.36521 0.36521 0.45395 1.00000
  Y6 Y 0.63479 0.63479 0.54605 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.93299 0.93299 0.60057 1.00000
  U3 U 0.06701 0.06701 0.39943 1.00000
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