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Dy5(Y6Th)2

Alexandria ALEX

Alex-ID: agm005657319 · Space group: P1 (#1)

Basic Information

Formula
Dy5(Y6Th)2
Alex-ID
agm005657319
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
623.71
ų
Cell a
8.7574
Å
Cell b
10.0331
Å
Cell c
11.4142
Å
α angle
132.15
°
β angle
110.12
°
γ angle
94.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(Y6Th)2
Dy
5.00 · 26.3%
Y
12.00 · 63.2%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
0.1048
eV/atom
Corrected total energy
-113.4297
eV
Raw total energy
-113.4297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_534_spg1

Decomposition

Y2Th Dy5Y DyY5

Computed at

2023-06-27 23:18:36.618004

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: agm005657319).

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 agm005657319
data_agm005657319
_cell_length_a     8.75736
_cell_length_b     10.03310
_cell_length_c     11.41422
_cell_angle_alpha  132.15178
_cell_angle_beta   110.12340
_cell_angle_gamma  94.69427
_cell_volume       623.71103
_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 0.41039 0.65263 0.65462 1.00000
  Dy2 Dy 0.33927 0.84131 0.44061 1.00000
  Dy3 Dy 0.98566 0.95835 0.42814 1.00000
  Dy4 Dy 0.69989 0.17690 0.57630 1.00000
  Dy5 Dy 0.59948 0.36770 0.36344 1.00000
  Y1 Y 0.82080 0.68748 0.90473 1.00000
  Y2 Y 0.16006 0.54636 0.96622 1.00000
  Y3 Y 0.42157 0.37629 0.76217 1.00000
  Y4 Y 0.99586 0.64379 0.46211 1.00000
  Y5 Y 0.78133 0.92005 0.69971 1.00000
  Y6 Y 0.38797 0.11641 0.86339 1.00000
  Y7 Y 0.57609 0.88238 0.13306 1.00000
  Y8 Y 0.00978 0.35860 0.52896 1.00000
  Y9 Y 0.24723 0.09083 0.31044 1.00000
  Y10 Y 0.82399 0.43356 0.02696 1.00000
  Y11 Y 0.57604 0.61879 0.23522 1.00000
  Y12 Y 0.18391 0.33429 0.14835 1.00000
  Th1 Th 0.79460 0.12102 0.08380 1.00000
  Th2 Th 0.18608 0.87326 0.91175 1.00000
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