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Ni2SbPd

Alexandria ALEX

Alex-ID: agm005643893 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ni2SbPd
Alex-ID
agm005643893
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
124.31
ų
Cell a
4.1839
Å
Cell b
12.6934
Å
Cell c
4.1362
Å
α angle
90.96
°
β angle
120.37
°
γ angle
48.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2SbPd
Ni
4.00 · 50.0%
Sb
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
-0.1100
eV/atom
Corrected total energy
-42.6457
eV
Raw total energy
-42.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
5.6750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8676_spg12

Decomposition

Ni3Sb Sb3Pd8 Ni

Computed at

2023-07-13 01:31:29.154489

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: agm005643893).

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 agm005643893
data_agm005643893
_cell_length_a     4.18389
_cell_length_b     12.69344
_cell_length_c     4.13625
_cell_angle_alpha  90.96288
_cell_angle_beta   120.36677
_cell_angle_gamma  48.72777
_cell_volume       124.30920
_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
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.23200 0.78915 0.12004 1.00000
  Ni4 Ni 0.76800 0.21085 0.87996 1.00000
  Sb1 Sb 0.88463 0.66985 0.94709 1.00000
  Sb2 Sb 0.11537 0.33015 0.05291 1.00000
  Pd1 Pd 0.39514 0.10143 0.69556 1.00000
  Pd2 Pd 0.60486 0.89857 0.30444 1.00000
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