Navigation

HEAS Data Platform · Materials Science Database

Yb2NiSb2

Alexandria ALEX

Alex-ID: agm005409350 · Space group: R3m (#160)

Basic Information

Formula
Yb2NiSb2
Alex-ID
agm005409350
Elements
3
Sites
5
Space group
R3m (#160)
Crystal system
trigonal
Volume
129.21
ų
Cell a
7.7743
Å
Cell b
7.7743
Å
Cell c
7.7743
Å
α angle
33.75
°
β angle
33.75
°
γ angle
33.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2NiSb2
Yb
2.00 · 40.0%
Ni
1.00 · 20.0%
Sb
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.7476
eV/atom
Corrected total energy
-20.8188
eV
Raw total energy
-20.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
28.6667
Total magnetisation
0.6844
μB

Additional Information

Prototype ID

AB2C2_1096_spg160

Decomposition

YbNiSb Yb4Sb3 NiSb

Computed at

2023-03-19 12:19:28.267588

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: agm005409350).

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 agm005409350
data_agm005409350
_cell_length_a     7.77431
_cell_length_b     7.77431
_cell_length_c     7.77431
_cell_angle_alpha  33.74761
_cell_angle_beta   33.74761
_cell_angle_gamma  33.74761
_cell_volume       129.20752
_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
  Yb1 Yb 0.00799 0.00799 0.00799 1.00000
  Yb2 Yb 0.49329 0.49329 0.49329 1.00000
  Ni1 Ni 0.62276 0.62276 0.62276 1.00000
  Sb1 Sb 0.25373 0.25373 0.25373 1.00000
  Sb2 Sb 0.74723 0.74723 0.74723 1.00000
Get direct link