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Nd(ThNi2)2

Alexandria ALEX

Alex-ID: agm014202128 · Space group: Immm (#71)

Basic Information

Formula
Nd(ThNi2)2
Alex-ID
agm014202128
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
142.28
ų
Cell a
9.4422
Å
Cell b
9.4422
Å
Cell c
9.4422
Å
α angle
156.74
°
β angle
154.63
°
γ angle
34.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(ThNi2)2
Nd
1.00 · 14.3%
Th
2.00 · 28.6%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0014
eV/atom
Formation energy
-0.4166
eV/atom
Corrected total energy
-45.6688
eV
Raw total energy
-45.6688
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1256
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

NdThNi2 Th3Ni5 NdNi

Computed at

2025-04-18 20:03:23

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: agm014202128).

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 agm014202128
data_agm014202128
_cell_length_a     9.44224
_cell_length_b     9.44224
_cell_length_c     9.44224
_cell_angle_alpha  156.73849
_cell_angle_beta   154.63364
_cell_angle_gamma  34.68441
_cell_volume       142.27573
_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 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.82245 0.82245 0.00000 1.00000
  Th2 Th 0.17755 0.17755 0.00000 1.00000
  Ni1 Ni 0.65443 0.65443 0.00000 1.00000
  Ni2 Ni 0.34557 0.34557 0.00000 1.00000
  Ni3 Ni 0.06653 0.56653 0.50000 1.00000
  Ni4 Ni 0.93347 0.43347 0.50000 1.00000
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