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Nd2Th(AlPd2)3

Alexandria ALEX

Alex-ID: agm024669067 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Th(AlPd2)3
Alex-ID
agm024669067
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.93
ų
Cell a
7.6720
Å
Cell b
7.6720
Å
Cell c
5.4293
Å
α angle
76.36
°
β angle
103.64
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Th(AlPd2)3
Nd
2.00 · 16.7%
Th
1.00 · 8.3%
Al
3.00 · 25.0%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.8565
eV/atom
Corrected total energy
-69.6386
eV
Raw total energy
-69.6386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.2263
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

NdAlPd2 ThAlPd2

Computed at

2024-12-20 19:33:40

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: agm024669067).

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 agm024669067
data_agm024669067
_cell_length_a     7.67200
_cell_length_b     7.67200
_cell_length_c     5.42934
_cell_angle_alpha  76.36412
_cell_angle_beta   103.63588
_cell_angle_gamma  59.96323
_cell_volume       243.93077
_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 0.33282 0.33282 0.00000 1.00000
  Nd2 Nd 0.66718 0.66718 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.16846 0.16846 0.50000 1.00000
  Al2 Al 0.83154 0.83154 0.50000 1.00000
  Al3 Al 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.45017 0.87802 0.36563 1.00000
  Pd2 Pd 0.20920 0.79080 0.64244 1.00000
  Pd3 Pd 0.54983 0.12198 0.63437 1.00000
  Pd4 Pd 0.12198 0.54983 0.36563 1.00000
  Pd5 Pd 0.79080 0.20920 0.35756 1.00000
  Pd6 Pd 0.87802 0.45017 0.63437 1.00000
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