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NdIn3Pd2

Alexandria ALEX

Alex-ID: agm005867586 · Space group: C2/m (#12)

Basic Information

Formula
NdIn3Pd2
Alex-ID
agm005867586
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.71
ų
Cell a
4.4497
Å
Cell b
9.2914
Å
Cell c
10.8020
Å
α angle
108.53
°
β angle
90.00
°
γ angle
103.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIn3Pd2
Nd
3.00 · 16.7%
In
9.00 · 50.0%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-0.5326
eV/atom
Corrected total energy
-79.9882
eV
Raw total energy
-79.9882
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0414
eV
DOS at Fermi level
9.9232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

NdInPd2 NdInPd Nd4In20Pd11

Computed at

2023-08-24 03:48:28.836669

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: agm005867586).

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 agm005867586
data_agm005867586
_cell_length_a     4.44974
_cell_length_b     9.29142
_cell_length_c     10.80201
_cell_angle_alpha  108.53455
_cell_angle_beta   90.00000
_cell_angle_gamma  103.85432
_cell_volume       409.71154
_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 0.15820 0.31640 0.70130 1.00000
  Nd2 Nd 0.84180 0.68360 0.29870 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  In1 In 0.04023 0.08047 0.34586 1.00000
  In2 In 0.95977 0.91953 0.65414 1.00000
  In3 In 0.21619 0.43239 0.38717 1.00000
  In4 In 0.78381 0.56761 0.61283 1.00000
  In5 In 0.62533 0.25066 0.19155 1.00000
  In6 In 0.37467 0.74934 0.80845 1.00000
  In7 In 0.50000 0.00000 0.50000 1.00000
  In8 In 0.32737 0.65473 0.04544 1.00000
  In9 In 0.67263 0.34527 0.95456 1.00000
  Pd1 Pd 0.19973 0.39945 0.12514 1.00000
  Pd2 Pd 0.80027 0.60055 0.87486 1.00000
  Pd3 Pd 0.47556 0.95113 0.21235 1.00000
  Pd4 Pd 0.52444 0.04887 0.78765 1.00000
  Pd5 Pd 0.36318 0.72635 0.54741 1.00000
  Pd6 Pd 0.63682 0.27365 0.45259 1.00000
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