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Nd3In3Si2Pd9

Alexandria ALEX

Alex-ID: agm009367808 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Nd3In3Si2Pd9
Alex-ID
agm009367808
Elements
4
Sites
17
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
324.55
ų
Cell a
10.1878
Å
Cell b
10.1878
Å
Cell c
3.6107
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3In3Si2Pd9
Nd
3.00 · 17.6%
In
3.00 · 17.6%
Si
2.00 · 11.8%
Pd
9.00 · 52.9%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.6990
eV/atom
Corrected total energy
-92.0909
eV
Raw total energy
-92.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3D9_14_spg189

Decomposition

NdInPd2 Nd3(Si3Pd10)2 NdIn2Pd3 Nd(SiPd)2

Computed at

2024-04-10 17:09:45.193008

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: agm009367808).

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 agm009367808
data_agm009367808
_cell_length_a     10.18783
_cell_length_b     10.18783
_cell_length_c     3.61072
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       324.55404
_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 0.40016 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.40016 0.50000 1.00000
  Nd3 Nd 0.59984 0.59984 0.50000 1.00000
  In1 In 0.75857 0.00000 0.50000 1.00000
  In2 In 0.00000 0.75857 0.50000 1.00000
  In3 In 0.24143 0.24143 0.50000 1.00000
  Si1 Si 0.33333 0.66667 0.50000 1.00000
  Si2 Si 0.66667 0.33333 0.50000 1.00000
  Pd1 Pd 0.81283 0.51981 0.00000 1.00000
  Pd2 Pd 0.48019 0.29302 0.00000 1.00000
  Pd3 Pd 0.70698 0.18717 0.00000 1.00000
  Pd4 Pd 0.29302 0.48019 0.00000 1.00000
  Pd5 Pd 0.18717 0.70698 0.00000 1.00000
  Pd6 Pd 0.51981 0.81283 0.00000 1.00000
  Pd7 Pd 0.16608 0.00000 0.00000 1.00000
  Pd8 Pd 0.00000 0.16608 0.00000 1.00000
  Pd9 Pd 0.83392 0.83392 0.00000 1.00000
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