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Nb8Co2Sb4Pd

Alexandria ALEX

Alex-ID: agm005262278 · Space group: I-42m (#121)

Basic Information

Formula
Nb8Co2Sb4Pd
Alex-ID
agm005262278
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
275.79
ų
Cell a
7.8640
Å
Cell b
7.8640
Å
Cell c
7.8640
Å
α angle
95.68
°
β angle
95.68
°
γ angle
143.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8Co2Sb4Pd
Nb
8.00 · 53.3%
Co
2.00 · 13.3%
Sb
4.00 · 26.7%
Pd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2984
eV/atom
Corrected total energy
-120.9641
eV
Raw total energy
-120.9641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
12.3618
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Nb8Co2Sb4Pd

Computed at

2023-05-06 21:30:22.365250

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: agm005262278).

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 agm005262278
data_agm005262278
_cell_length_a     7.86396
_cell_length_b     7.86396
_cell_length_c     7.86396
_cell_angle_alpha  95.68444
_cell_angle_beta   95.68444
_cell_angle_gamma  143.31203
_cell_volume       275.79148
_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
  Nb1 Nb 0.66118 0.44463 0.62395 1.00000
  Nb2 Nb 0.82069 0.03723 0.37605 1.00000
  Nb3 Nb 0.17931 0.55537 0.21654 1.00000
  Nb4 Nb 0.33882 0.96277 0.78346 1.00000
  Nb5 Nb 0.96277 0.33882 0.78346 1.00000
  Nb6 Nb 0.55537 0.17931 0.21654 1.00000
  Nb7 Nb 0.03723 0.82069 0.37605 1.00000
  Nb8 Nb 0.44463 0.66118 0.62395 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.62892 0.93083 0.00000 1.00000
  Sb2 Sb 0.93083 0.62892 0.00000 1.00000
  Sb3 Sb 0.06917 0.06917 0.69808 1.00000
  Sb4 Sb 0.37108 0.37108 0.30192 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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