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Nd7(SbPd)2

Alexandria ALEX

Alex-ID: agm003325035 · Space group: Cmmm (#65)

Basic Information

Formula
Nd7(SbPd)2
Alex-ID
agm003325035
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
351.42
ų
Cell a
7.1664
Å
Cell b
7.0832
Å
Cell c
7.1664
Å
α angle
90.00
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd7(SbPd)2
Nd
7.00 · 63.6%
Sb
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2821
eV/atom
Formation energy
-0.4809
eV/atom
Corrected total energy
-57.3267
eV
Raw total energy
-57.3267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6466
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_244_spg65

Decomposition

Nd5Sb3 Nd7Pd3 NdPd

Computed at

2022-01-26 10:08:26.565166

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: agm003325035).

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 agm003325035
data_agm003325035
_cell_length_a     7.16636
_cell_length_b     7.08319
_cell_length_c     7.16636
_cell_angle_alpha  89.99877
_cell_angle_beta   104.97181
_cell_angle_gamma  90.00123
_cell_volume       351.42056
_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 0.99979 0.26083 0.50033 1.00000
  Nd2 Nd 0.50033 0.73917 0.99979 1.00000
  Nd3 Nd 0.00021 0.73917 0.49967 1.00000
  Nd4 Nd 0.49967 0.26083 0.00021 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Nd6 Nd 0.50023 0.75963 0.49977 1.00000
  Nd7 Nd 0.49977 0.24037 0.50023 1.00000
  Sb1 Sb 0.80961 0.50000 0.80961 1.00000
  Sb2 Sb 0.19039 0.50000 0.19039 1.00000
  Pd1 Pd 0.72474 0.99998 0.27526 1.00000
  Pd2 Pd 0.27526 0.00002 0.72474 1.00000
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