Navigation

HEAS Data Platform · Materials Science Database

Na(Ni3Sb4)2

Alexandria ALEX

Alex-ID: agm072893307 · Space group: R-3 (#148)

Basic Information

Formula
Na(Ni3Sb4)2
Alex-ID
agm072893307
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
311.85
ų
Cell a
6.7861
Å
Cell b
6.7861
Å
Cell c
6.7861
Å
α angle
87.83
°
β angle
87.83
°
γ angle
87.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Ni3Sb4)2
Na
1.00 · 6.7%
Ni
6.00 · 40.0%
Sb
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1513
eV/atom
Formation energy
-0.1126
eV/atom
Corrected total energy
-70.6911
eV
Raw total energy
-70.6911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2699
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_61_spg2

Decomposition

NiSb2 NiSb NaSb

Computed at

2024-10-06 20:12:13.292224

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: agm072893307).

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 agm072893307
data_agm072893307
_cell_length_a     6.78607
_cell_length_b     6.78607
_cell_length_c     6.78607
_cell_angle_alpha  87.83351
_cell_angle_beta   87.83351
_cell_angle_gamma  87.83351
_cell_volume       311.85054
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.24921 0.57581 0.41306 1.00000
  Ni2 Ni 0.41306 0.24921 0.57581 1.00000
  Ni3 Ni 0.57581 0.41306 0.24921 1.00000
  Ni4 Ni 0.75079 0.42419 0.58694 1.00000
  Ni5 Ni 0.58694 0.75079 0.42419 1.00000
  Ni6 Ni 0.42419 0.58694 0.75079 1.00000
  Sb1 Sb 0.24417 0.24417 0.24417 1.00000
  Sb2 Sb 0.75583 0.75583 0.75583 1.00000
  Sb3 Sb 0.74152 0.09431 0.41108 1.00000
  Sb4 Sb 0.41108 0.74152 0.09431 1.00000
  Sb5 Sb 0.09431 0.41108 0.74152 1.00000
  Sb6 Sb 0.25848 0.90569 0.58892 1.00000
  Sb7 Sb 0.58892 0.25848 0.90569 1.00000
  Sb8 Sb 0.90569 0.58892 0.25848 1.00000
Get direct link