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NdIn7Pd2

Alexandria ALEX

Alex-ID: agm042201482 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
NdIn7Pd2
Alex-ID
agm042201482
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.51
ų
Cell a
11.4950
Å
Cell b
11.4950
Å
Cell c
11.4950
Å
α angle
156.64
°
β angle
156.64
°
γ angle
33.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdIn7Pd2
Nd
1.00 · 10.0%
In
7.00 · 70.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4151
eV/atom
Corrected total energy
-38.6964
eV
Raw total energy
-38.6964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0467
eV
DOS at Fermi level
3.2188
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1867_spg139

Decomposition

NdIn7Pd2

Computed at

2024-11-30 22:42:49.415549

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: agm042201482).

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 agm042201482
data_agm042201482
_cell_length_a     11.49496
_cell_length_b     11.49496
_cell_length_c     11.49496
_cell_angle_alpha  156.64349
_cell_angle_beta   156.64349
_cell_angle_gamma  33.26824
_cell_volume       238.50931
_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 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  In3 In 0.25000 0.75000 0.50000 1.00000
  In4 In 0.60738 0.10738 0.50000 1.00000
  In5 In 0.10738 0.60738 0.50000 1.00000
  In6 In 0.39262 0.89262 0.50000 1.00000
  In7 In 0.89262 0.39262 0.50000 1.00000
  Pd1 Pd 0.32623 0.32623 0.00000 1.00000
  Pd2 Pd 0.67377 0.67377 0.00000 1.00000
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