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Nd2In3Pd7

Alexandria ALEX

Alex-ID: agm005605979 · Space group: Cmmm (#65)

Basic Information

Formula
Nd2In3Pd7
Alex-ID
agm005605979
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
256.34
ų
Cell a
4.6659
Å
Cell b
4.9821
Å
Cell c
11.3066
Å
α angle
102.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2In3Pd7
Nd
2.00 · 16.7%
In
3.00 · 25.0%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
-0.4867
eV/atom
Corrected total energy
-60.0434
eV
Raw total energy
-60.0434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4617
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

Nd8InPd24 NdIn2Pd3 In3Pd5

Computed at

2023-06-13 13:49:36.688558

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: agm005605979).

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 agm005605979
data_agm005605979
_cell_length_a     4.66593
_cell_length_b     4.98215
_cell_length_c     11.30660
_cell_angle_alpha  102.76679
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.33946
_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 0.65274 0.30632 1.00000
  Nd2 Nd 0.50000 0.34726 0.69368 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.13605 0.27299 1.00000
  In3 In 0.00000 0.86395 0.72701 1.00000
  Pd1 Pd 0.50000 0.21216 0.42431 1.00000
  Pd2 Pd 0.50000 0.78784 0.57569 1.00000
  Pd3 Pd 0.00000 0.56827 0.13771 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.43173 0.86229 1.00000
  Pd6 Pd 0.50000 0.93274 0.86430 1.00000
  Pd7 Pd 0.50000 0.06726 0.13570 1.00000
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