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Nd6InPd2

Alexandria ALEX

Alex-ID: agm005705106 · Space group: Immm (#71)

Basic Information

Formula
Nd6InPd2
Alex-ID
agm005705106
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
534.61
ų
Cell a
8.8749
Å
Cell b
8.8749
Å
Cell c
8.8749
Å
α angle
104.70
°
β angle
109.89
°
γ angle
113.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6InPd2
Nd
12.00 · 66.7%
In
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-0.4575
eV/atom
Corrected total energy
-91.8136
eV
Raw total energy
-91.8136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
18.6569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Nd7Pd3 Nd3In NdPd

Computed at

2023-07-09 04:25:13.395669

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: agm005705106).

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 agm005705106
data_agm005705106
_cell_length_a     8.87494
_cell_length_b     8.87494
_cell_length_c     8.87494
_cell_angle_alpha  104.70088
_cell_angle_beta   109.89344
_cell_angle_gamma  113.95101
_cell_volume       534.61228
_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 0.52675 0.71029 0.81646 1.00000
  Nd2 Nd 0.47325 0.28971 0.18354 1.00000
  Nd3 Nd 0.10617 0.28971 0.81646 1.00000
  Nd4 Nd 0.89383 0.71029 0.18354 1.00000
  Nd5 Nd 0.80333 0.76329 0.56662 1.00000
  Nd6 Nd 0.19667 0.23671 0.43338 1.00000
  Nd7 Nd 0.19667 0.76329 0.95996 1.00000
  Nd8 Nd 0.80333 0.23671 0.04004 1.00000
  Nd9 Nd 0.69752 0.37248 0.67496 1.00000
  Nd10 Nd 0.30248 0.62752 0.32504 1.00000
  Nd11 Nd 0.30248 0.97744 0.67496 1.00000
  Nd12 Nd 0.69752 0.02256 0.32504 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.37164 0.87164 1.00000
  Pd2 Pd 0.50000 0.62836 0.12836 1.00000
  Pd3 Pd 0.65051 0.00000 0.65051 1.00000
  Pd4 Pd 0.34949 1.00000 0.34949 1.00000
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