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Nd2In12Pd7

Alexandria ALEX

Alex-ID: agm005669779 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Nd2In12Pd7
Alex-ID
agm005669779
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
456.48
ų
Cell a
4.0656
Å
Cell b
11.3863
Å
Cell c
11.3863
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2In12Pd7
Nd
2.00 · 9.5%
In
12.00 · 57.1%
Pd
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
-0.4634
eV/atom
Corrected total energy
-88.8614
eV
Raw total energy
-88.8614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_1_spg174

Decomposition

InPd In3Pd2 Nd4In20Pd11

Computed at

2023-06-21 08:54:05.641213

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: agm005669779).

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 agm005669779
data_agm005669779
_cell_length_a     4.06563
_cell_length_b     11.38628
_cell_length_c     11.38628
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       456.48074
_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 0.00000 1.00000
  Nd2 Nd 0.00000 0.66667 0.33333 1.00000
  In1 In 0.50000 0.89572 0.61008 1.00000
  In2 In 0.50000 0.71436 0.10428 1.00000
  In3 In 0.50000 0.38992 0.28564 1.00000
  In4 In 0.50000 0.24273 0.80199 1.00000
  In5 In 0.50000 0.55926 0.75727 1.00000
  In6 In 0.50000 0.19801 0.44074 1.00000
  In7 In 0.00000 0.05465 0.54567 1.00000
  In8 In 0.00000 0.49102 0.94535 1.00000
  In9 In 0.00000 0.45433 0.50898 1.00000
  In10 In 0.00000 0.78320 0.73023 1.00000
  In11 In 0.00000 0.94703 0.21680 1.00000
  In12 In 0.00000 0.26977 0.05297 1.00000
  Pd1 Pd 0.00000 0.33333 0.66667 1.00000
  Pd2 Pd 0.00000 0.05636 0.79389 1.00000
  Pd3 Pd 0.00000 0.73753 0.94364 1.00000
  Pd4 Pd 0.00000 0.20611 0.26247 1.00000
  Pd5 Pd 0.50000 0.63076 0.54193 1.00000
  Pd6 Pd 0.50000 0.91118 0.36924 1.00000
  Pd7 Pd 0.50000 0.45807 0.08882 1.00000
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