Navigation

HEAS Data Platform · Materials Science Database

Nd6In3Pd

Alexandria ALEX

Alex-ID: agm003580728 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Nd6In3Pd
Alex-ID
agm003580728
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
607.69
ų
Cell a
5.3750
Å
Cell b
9.4509
Å
Cell c
11.9626
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6In3Pd
Nd
12.00 · 60.0%
In
6.00 · 30.0%
Pd
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0958
eV/atom
Formation energy
-0.3648
eV/atom
Corrected total energy
-91.5687
eV
Raw total energy
-91.5687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.3858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

Nd11In9Pd4 Nd3In NdPd

Computed at

2022-04-01 02:03:54.423088

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: agm003580728).

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 agm003580728
data_agm003580728
_cell_length_a     5.37505
_cell_length_b     9.45092
_cell_length_c     11.96258
_cell_angle_alpha  89.99937
_cell_angle_beta   90.00244
_cell_angle_gamma  89.99995
_cell_volume       607.68891
_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 0.50001 0.16231 0.91720 1.00000
  Nd2 Nd 0.50001 0.17510 0.58658 1.00000
  Nd3 Nd 0.50004 0.49613 0.26177 1.00000
  Nd4 Nd 0.49996 0.50387 0.73823 1.00000
  Nd5 Nd 0.49999 0.82490 0.41342 1.00000
  Nd6 Nd 0.49999 0.83769 0.08280 1.00000
  Nd7 Nd 0.00001 0.33771 0.41720 1.00000
  Nd8 Nd 0.00001 0.32492 0.08657 1.00000
  Nd9 Nd 0.00004 0.00384 0.76178 1.00000
  Nd10 Nd 0.99996 0.99616 0.23822 1.00000
  Nd11 Nd 0.99999 0.67508 0.91343 1.00000
  Nd12 Nd 0.99999 0.66229 0.58280 1.00000
  In1 In 0.50003 0.83611 0.73319 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.49997 0.16389 0.26681 1.00000
  In4 In 0.00003 0.66383 0.23315 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
  In6 In 0.99997 0.33617 0.76685 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link