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LaNd5Dy2Th

Alexandria ALEX

Alex-ID: agm005164635 · Space group: Cmc2_1 (#36)

Basic Information

Formula
LaNd5Dy2Th
Alex-ID
agm005164635
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
624.98
ų
Cell a
5.7543
Å
Cell b
10.5989
Å
Cell c
10.6471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd5Dy2Th
La
2.00 · 11.1%
Nd
10.00 · 55.6%
Dy
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
0.1614
eV/atom
Corrected total energy
-87.9335
eV
Raw total energy
-87.9334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
25.9709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Nd3Dy5 La3Nd5 Nd DyTh

Computed at

2023-01-08 05:42:22.035864

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: agm005164635).

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 agm005164635
data_agm005164635
_cell_length_a     5.75433
_cell_length_b     10.59886
_cell_length_c     10.64709
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.75114
_cell_volume       624.97508
_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 0.58601 0.17201 0.94633 1.00000
  La2 La 0.41399 0.82799 0.44633 1.00000
  Nd1 Nd 0.38564 0.77129 0.02687 1.00000
  Nd2 Nd 0.72235 0.44470 0.81606 1.00000
  Nd3 Nd 0.47784 0.95568 0.73990 1.00000
  Nd4 Nd 0.29212 0.58425 0.70289 1.00000
  Nd5 Nd 0.98417 0.96833 0.52454 1.00000
  Nd6 Nd 0.61436 0.22871 0.52687 1.00000
  Nd7 Nd 0.27765 0.55530 0.31606 1.00000
  Nd8 Nd 0.52216 0.04432 0.23990 1.00000
  Nd9 Nd 0.70788 0.41575 0.20289 1.00000
  Nd10 Nd 0.01583 0.03167 0.02454 1.00000
  Dy1 Dy 0.88420 0.76840 0.81902 1.00000
  Dy2 Dy 0.11286 0.22573 0.73498 1.00000
  Dy3 Dy 0.11580 0.23160 0.31902 1.00000
  Dy4 Dy 0.88714 0.77427 0.23498 1.00000
  Th1 Th 0.80104 0.60208 0.51338 1.00000
  Th2 Th 0.19896 0.39792 0.01338 1.00000
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