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Dy11Th

Alexandria ALEX

Alex-ID: agm013136699 · Space group: P2/m (#10)

Basic Information

Formula
Dy11Th
Alex-ID
agm013136699
Elements
2
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
379.45
ų
Cell a
8.8151
Å
Cell b
3.5819
Å
Cell c
12.3681
Å
α angle
90.00
°
β angle
103.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy11Th
Dy
11.00 · 91.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
0.0022
eV/atom
Corrected total energy
-58.0370
eV
Raw total energy
-58.0370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2944
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB11_34_spg8

Decomposition

Dy2Th Dy

Computed at

2025-03-01 01:14:15

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: agm013136699).

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 agm013136699
data_agm013136699
_cell_length_a     8.81507
_cell_length_b     3.58192
_cell_length_c     12.36806
_cell_angle_alpha  90.00000
_cell_angle_beta   103.67775
_cell_angle_gamma  90.00000
_cell_volume       379.44552
_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 0.83000 0.50000 0.13680 1.00000
  Dy2 Dy 0.83228 0.00000 0.88938 1.00000
  Dy3 Dy 0.17000 0.50000 0.86320 1.00000
  Dy4 Dy 0.16617 0.00000 0.61036 1.00000
  Dy5 Dy 0.50179 0.50000 0.75292 1.00000
  Dy6 Dy 0.50000 0.00000 0.50000 1.00000
  Dy7 Dy 0.49821 0.50000 0.24708 1.00000
  Dy8 Dy 0.83512 0.50000 0.63830 1.00000
  Dy9 Dy 0.16772 0.00000 0.11062 1.00000
  Dy10 Dy 0.83383 0.00000 0.38964 1.00000
  Dy11 Dy 0.16488 0.50000 0.36170 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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