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Li(NiAs)2

Alexandria ALEX

Alex-ID: agm002158237 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Li(NiAs)2
Alex-ID
agm002158237
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.61
ų
Cell a
3.9803
Å
Cell b
3.9803
Å
Cell c
5.7045
Å
α angle
110.42
°
β angle
110.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NiAs)2
Ni
2.00 · 40.0%
As
2.00 · 40.0%
Li
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0650
eV/atom
Formation energy
-0.3766
eV/atom
Corrected total energy
-24.6636
eV
Raw total energy
-24.6636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

LiNiAs NiAs2 Ni11As8

Computed at

2023-03-26 04:32:18.469396

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: agm002158237).

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 agm002158237
data_agm002158237
_cell_length_a     3.98029
_cell_length_b     3.98029
_cell_length_c     5.70452
_cell_angle_alpha  110.41834
_cell_angle_beta   110.41834
_cell_angle_gamma  90.00000
_cell_volume       78.60958
_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 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  As1 As 0.37340 0.37340 0.74681 1.00000
  As2 As 0.62660 0.62660 0.25319 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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