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LiNi2AgSb

Alexandria ALEX

Alex-ID: agm001479903 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiNi2AgSb
Alex-ID
agm001479903
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
106.71
ų
Cell a
4.6791
Å
Cell b
4.8739
Å
Cell c
4.6791
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi2AgSb
Sb
1.00 · 20.0%
Li
1.00 · 20.0%
Ag
1.00 · 20.0%
Ni
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7930
eV/atom
Formation energy
0.5440
eV/atom
Corrected total energy
-17.7352
eV
Raw total energy
-17.7352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4512
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Ni3Sb Li3Sb Ag

Computed at

2016-10-18 11:54:24

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: agm001479903).

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 agm001479903
data_agm001479903
_cell_length_a     4.67905
_cell_length_b     4.87387
_cell_length_c     4.67905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       106.70610
_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
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
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