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La2Dy4Th5

Alexandria ALEX

Alex-ID: agm005678656 · Space group: P2/m (#10)

Basic Information

Formula
La2Dy4Th5
Alex-ID
agm005678656
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
361.65
ų
Cell a
3.4756
Å
Cell b
8.8488
Å
Cell c
11.7892
Å
α angle
85.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Dy4Th5
La
2.00 · 18.2%
Dy
4.00 · 36.4%
Th
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1524
eV/atom
Formation energy
0.1398
eV/atom
Corrected total energy
-63.8442
eV
Raw total energy
-63.8442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
18.5813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

La7Dy DyTh LaTh4

Computed at

2023-06-21 20:44:16.580186

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: agm005678656).

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 agm005678656
data_agm005678656
_cell_length_a     3.47555
_cell_length_b     8.84879
_cell_length_c     11.78915
_cell_angle_alpha  85.92588
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       361.65258
_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 0.94745 0.63380 1.00000
  La2 La 0.00000 0.05255 0.36620 1.00000
  Dy1 Dy 0.50000 0.31399 0.55771 1.00000
  Dy2 Dy 0.50000 0.83900 0.90860 1.00000
  Dy3 Dy 0.50000 0.68601 0.44229 1.00000
  Dy4 Dy 0.50000 0.16100 0.09140 1.00000
  Th1 Th 0.00000 0.41745 0.28446 1.00000
  Th2 Th 0.00000 0.79367 0.17637 1.00000
  Th3 Th 0.00000 0.50000 0.00000 1.00000
  Th4 Th 0.00000 0.20633 0.82363 1.00000
  Th5 Th 0.00000 0.58255 0.71554 1.00000
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