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DyThNi

Alexandria ALEX

Alex-ID: agm005651972 · Space group: Fdd2 (#43)

Basic Information

Formula
DyThNi
Alex-ID
agm005651972
Elements
3
Sites
12
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
326.56
ų
Cell a
5.4378
Å
Cell b
6.3711
Å
Cell c
10.7715
Å
α angle
83.82
°
β angle
75.38
°
γ angle
64.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyThNi
Dy
4.00 · 33.3%
Th
4.00 · 33.3%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3177
eV/atom
Formation energy
0.0067
eV/atom
Corrected total energy
-71.1591
eV
Raw total energy
-71.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
13.9587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10834_spg43

Decomposition

DyThNi2 DyTh4 Dy3Ni

Computed at

2023-06-17 23:00:26.599363

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: agm005651972).

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 agm005651972
data_agm005651972
_cell_length_a     5.43779
_cell_length_b     6.37112
_cell_length_c     10.77153
_cell_angle_alpha  83.81617
_cell_angle_beta   75.37954
_cell_angle_gamma  64.73833
_cell_volume       326.56129
_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 0.10820 0.78725 0.56856 1.00000
  Dy2 Dy 0.64545 0.71275 0.06856 1.00000
  Dy3 Dy 0.46401 0.21275 0.43144 1.00000
  Dy4 Dy 0.42676 0.28725 0.93144 1.00000
  Th1 Th 0.24022 0.86650 0.84842 1.00000
  Th2 Th 0.85672 0.63350 0.34842 1.00000
  Th3 Th 0.95514 0.13350 0.15158 1.00000
  Th4 Th 0.83864 0.36650 0.65158 1.00000
  Ni1 Ni 0.56086 0.84104 0.60123 1.00000
  Ni2 Ni 0.15190 0.65896 0.10123 1.00000
  Ni3 Ni 0.00313 0.15896 0.39877 1.00000
  Ni4 Ni 0.91209 0.34104 0.89877 1.00000
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