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Ni7Sb2Pd2Pt

Alexandria ALEX

Alex-ID: agm004591504 · Space group: I4/mmm (#139)

Basic Information

Formula
Ni7Sb2Pd2Pt
Alex-ID
agm004591504
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.12
ų
Cell a
3.5191
Å
Cell b
3.5191
Å
Cell c
14.3644
Å
α angle
82.86
°
β angle
82.86
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7Sb2Pd2Pt
Ni
7.00 · 58.3%
Sb
2.00 · 16.7%
Pd
2.00 · 16.7%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
0.0135
eV/atom
Corrected total energy
-65.0435
eV
Raw total energy
-65.0435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.8247
Total magnetisation
3.3658
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

Ni3Pt Sb3Pd8 Ni3Sb Ni

Computed at

2022-06-26 14:18:27.066945

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: agm004591504).

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 agm004591504
data_agm004591504
_cell_length_a     3.51909
_cell_length_b     3.51909
_cell_length_c     14.36436
_cell_angle_alpha  82.85830
_cell_angle_beta   82.85830
_cell_angle_gamma  90.00680
_cell_volume       175.11708
_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 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.26833 0.26833 0.46066 1.00000
  Ni3 Ni 0.73167 0.73167 0.53934 1.00000
  Ni4 Ni 0.93324 0.43340 0.13185 1.00000
  Ni5 Ni 0.43340 0.93324 0.13185 1.00000
  Ni6 Ni 0.56660 0.06676 0.86815 1.00000
  Ni7 Ni 0.06676 0.56660 0.86815 1.00000
  Sb1 Sb 0.81489 0.81489 0.36434 1.00000
  Sb2 Sb 0.18511 0.18511 0.63566 1.00000
  Pd1 Pd 0.63775 0.63775 0.72965 1.00000
  Pd2 Pd 0.36225 0.36225 0.27035 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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