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Dy12ThAl3

Alexandria ALEX

Alex-ID: agm005929068 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy12ThAl3
Alex-ID
agm005929068
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
449.52
ų
Cell a
4.8072
Å
Cell b
4.8072
Å
Cell c
19.4525
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12ThAl3
Dy
12.00 · 75.0%
Th
1.00 · 6.3%
Al
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.1122
eV/atom
Corrected total energy
-75.6996
eV
Raw total energy
-75.6996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1853
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Dy2Th Dy2Al Dy

Computed at

2023-07-19 10:08:43.346041

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: agm005929068).

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 agm005929068
data_agm005929068
_cell_length_a     4.80717
_cell_length_b     4.80717
_cell_length_c     19.45251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       449.52483
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.25723 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 0.74277 1.00000
  Dy5 Dy 0.50000 0.00000 0.13323 1.00000
  Dy6 Dy 0.50000 0.00000 0.37797 1.00000
  Dy7 Dy 0.50000 0.00000 0.62203 1.00000
  Dy8 Dy 0.50000 0.00000 0.86677 1.00000
  Dy9 Dy 0.00000 0.50000 0.13323 1.00000
  Dy10 Dy 0.00000 0.50000 0.37797 1.00000
  Dy11 Dy 0.00000 0.50000 0.62203 1.00000
  Dy12 Dy 0.00000 0.50000 0.86677 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.25773 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.00000 0.00000 0.74227 1.00000
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