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NdSb2Pd3

Alexandria ALEX

Alex-ID: agm005671607 · Space group: C2/m (#12)

Basic Information

Formula
NdSb2Pd3
Alex-ID
agm005671607
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.40
ų
Cell a
4.3524
Å
Cell b
9.0354
Å
Cell c
10.4519
Å
α angle
106.53
°
β angle
90.00
°
γ angle
103.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSb2Pd3
Nd
3.00 · 16.7%
Sb
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.7779
eV/atom
Corrected total energy
-99.7893
eV
Raw total energy
-99.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2319_spg12

Decomposition

Sb3Pd8 Nd3Sb5Pd6 Nd2(SbPd3)3

Computed at

2023-08-24 04:22:40.732037

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: agm005671607).

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 agm005671607
data_agm005671607
_cell_length_a     4.35243
_cell_length_b     9.03541
_cell_length_c     10.45191
_cell_angle_alpha  106.53082
_cell_angle_beta   90.00000
_cell_angle_gamma  103.93696
_cell_volume       381.40386
_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 0.15682 0.31364 0.70147 1.00000
  Nd2 Nd 0.84318 0.68636 0.29853 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.19762 0.39524 0.12649 1.00000
  Sb2 Sb 0.80238 0.60476 0.87351 1.00000
  Sb3 Sb 0.46323 0.92647 0.21703 1.00000
  Sb4 Sb 0.53677 0.07353 0.78297 1.00000
  Sb5 Sb 0.36012 0.72024 0.54551 1.00000
  Sb6 Sb 0.63988 0.27976 0.45449 1.00000
  Pd1 Pd 0.04283 0.08567 0.33838 1.00000
  Pd2 Pd 0.95717 0.91433 0.66162 1.00000
  Pd3 Pd 0.21512 0.43024 0.38780 1.00000
  Pd4 Pd 0.78488 0.56976 0.61220 1.00000
  Pd5 Pd 0.61842 0.23684 0.19177 1.00000
  Pd6 Pd 0.38158 0.76316 0.80823 1.00000
  Pd7 Pd 0.50000 0.00000 0.50000 1.00000
  Pd8 Pd 0.32315 0.64630 0.03489 1.00000
  Pd9 Pd 0.67685 0.35370 0.96511 1.00000
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