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DyYTh

Alexandria ALEX

Alex-ID: agm005580652 · Space group: P2/m (#10)

Basic Information

Formula
DyYTh
Alex-ID
agm005580652
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
383.87
ų
Cell a
7.1169
Å
Cell b
7.1212
Å
Cell c
11.2568
Å
α angle
71.71
°
β angle
129.11
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYTh
Dy
4.00 · 33.3%
Y
4.00 · 33.3%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0489
eV/atom
Formation energy
0.0373
eV/atom
Corrected total energy
-73.5092
eV
Raw total energy
-73.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.7938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_11046_spg11

Decomposition

Y2Th Dy5Y DyTh

Computed at

2023-06-19 13:04:50.702271

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: agm005580652).

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 agm005580652
data_agm005580652
_cell_length_a     7.11691
_cell_length_b     7.12119
_cell_length_c     11.25683
_cell_angle_alpha  71.70748
_cell_angle_beta   129.10902
_cell_angle_gamma  119.87008
_cell_volume       383.87496
_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 0.75002 0.25001 0.49999 1.00000
  Dy2 Dy 0.25001 0.24999 0.49999 1.00000
  Dy3 Dy 0.74999 0.75001 0.50001 1.00000
  Dy4 Dy 0.24998 0.74999 0.50001 1.00000
  Y1 Y 0.74798 0.41537 0.16329 1.00000
  Y2 Y 0.24797 0.91538 0.16329 1.00000
  Y3 Y 0.75203 0.08462 0.83671 1.00000
  Y4 Y 0.25202 0.58463 0.83671 1.00000
  Th1 Th 0.75043 0.58168 0.83266 1.00000
  Th2 Th 0.74955 0.91830 0.16734 1.00000
  Th3 Th 0.25045 0.08170 0.83266 1.00000
  Th4 Th 0.24957 0.41832 0.16734 1.00000
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