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Nd(Sb2Pd3)2

Alexandria ALEX

Alex-ID: agm003662477 · Space group: I-42m (#121)

Basic Information

Formula
Nd(Sb2Pd3)2
Alex-ID
agm003662477
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
236.81
ų
Cell a
6.9401
Å
Cell b
6.9401
Å
Cell c
6.9401
Å
α angle
90.22
°
β angle
119.87
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Sb2Pd3)2
Nd
1.00 · 9.1%
Sb
4.00 · 36.4%
Pd
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
-0.5274
eV/atom
Corrected total energy
-58.2203
eV
Raw total energy
-58.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Sb3Pd8 Nd3Sb5Pd6 Sb8Pd11

Computed at

2022-04-24 23:02:32.901078

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: agm003662477).

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 agm003662477
data_agm003662477
_cell_length_a     6.94008
_cell_length_b     6.94008
_cell_length_c     6.94008
_cell_angle_alpha  90.21969
_cell_angle_beta   119.87324
_cell_angle_gamma  119.87324
_cell_volume       236.81379
_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 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.00000 0.12559 0.56170 1.00000
  Sb2 Sb 0.56388 0.43830 0.43830 1.00000
  Sb3 Sb 0.00000 0.56170 0.12559 1.00000
  Sb4 Sb 0.43612 0.87441 0.87441 1.00000
  Pd1 Pd 0.00000 0.76708 0.45805 1.00000
  Pd2 Pd 0.00000 0.45805 0.76708 1.00000
  Pd3 Pd 0.69097 0.23292 0.23292 1.00000
  Pd4 Pd 0.50000 0.00000 0.50000 1.00000
  Pd5 Pd 0.30903 0.54195 0.54195 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
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