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LaDy6Th

Alexandria ALEX

Alex-ID: agm005779075 · Space group: C2/m (#12)

Basic Information

Formula
LaDy6Th
Alex-ID
agm005779075
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.30
ų
Cell a
6.5625
Å
Cell b
6.5998
Å
Cell c
7.6162
Å
α angle
64.42
°
β angle
63.74
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaDy6Th
La
1.00 · 12.5%
Dy
6.00 · 75.0%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
0.2140
eV/atom
Corrected total energy
-38.2601
eV
Raw total energy
-38.2601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_226_spg12

Decomposition

Dy2Th LaDy4

Computed at

2023-07-24 23:08:27.688741

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: agm005779075).

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 agm005779075
data_agm005779075
_cell_length_a     6.56253
_cell_length_b     6.59977
_cell_length_c     7.61618
_cell_angle_alpha  64.41845
_cell_angle_beta   63.74462
_cell_angle_gamma  89.99295
_cell_volume       259.29791
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.07874 0.76292 0.47401 1.00000
  Dy2 Dy 0.54301 0.73156 0.53692 1.00000
  Dy3 Dy 0.45699 0.26844 0.46308 1.00000
  Dy4 Dy 0.92126 0.23708 0.52599 1.00000
  Dy5 Dy 0.50037 0.74708 0.99988 1.00000
  Dy6 Dy 0.49963 0.25292 0.00012 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
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