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NdDy5Ho2Th

Alexandria ALEX

Alex-ID: agm005166120 · Space group: Cmc2_1 (#36)

Basic Information

Formula
NdDy5Ho2Th
Alex-ID
agm005166120
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
586.56
ų
Cell a
5.6398
Å
Cell b
10.4513
Å
Cell c
10.3345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy5Ho2Th
Nd
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
4.00 · 22.2%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1761
eV/atom
Formation energy
0.1690
eV/atom
Corrected total energy
-85.6990
eV
Raw total energy
-85.6990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
29.3047
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

NdDy4Ho Ho2Th Dy5Ho DyTh

Computed at

2023-01-16 13:59:52.398287

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: agm005166120).

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 agm005166120
data_agm005166120
_cell_length_a     5.63980
_cell_length_b     10.45132
_cell_length_c     10.33449
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.65312
_cell_volume       586.55709
_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
  Nd1 Nd 0.58879 0.17759 0.94305 1.00000
  Nd2 Nd 0.41121 0.82241 0.44305 1.00000
  Dy1 Dy 0.38763 0.77526 0.02621 1.00000
  Dy2 Dy 0.72567 0.45134 0.81920 1.00000
  Dy3 Dy 0.47686 0.95371 0.73715 1.00000
  Dy4 Dy 0.29769 0.59538 0.70926 1.00000
  Dy5 Dy 0.98367 0.96734 0.52225 1.00000
  Dy6 Dy 0.61237 0.22474 0.52621 1.00000
  Dy7 Dy 0.27433 0.54866 0.31920 1.00000
  Dy8 Dy 0.52314 0.04629 0.23715 1.00000
  Dy9 Dy 0.70231 0.40462 0.20926 1.00000
  Dy10 Dy 0.01633 0.03266 0.02225 1.00000
  Ho1 Ho 0.88730 0.77460 0.81960 1.00000
  Ho2 Ho 0.11506 0.23012 0.73035 1.00000
  Ho3 Ho 0.11270 0.22540 0.31960 1.00000
  Ho4 Ho 0.88494 0.76988 0.23035 1.00000
  Th1 Th 0.80143 0.60286 0.51691 1.00000
  Th2 Th 0.19857 0.39714 0.01691 1.00000
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