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LiNbAs2

Alexandria ALEX

Alex-ID: agm002845486 · Space group: I-42d (#122)

Basic Information

Formula
LiNbAs2
Alex-ID
agm002845486
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
207.21
ų
Cell a
6.1151
Å
Cell b
6.1151
Å
Cell c
7.0287
Å
α angle
64.21
°
β angle
64.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNbAs2
Nb
2.00 · 25.0%
As
4.00 · 50.0%
Li
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4816
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-43.6992
eV
Raw total energy
-43.6992
eV

Electronic Structure

Indirect band gap
0.4086
eV
Direct band gap
0.8040
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

NbAs2 Li3As NbAs

Computed at

2016-03-14 17:32:57

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: agm002845486).

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 agm002845486
data_agm002845486
_cell_length_a     6.11509
_cell_length_b     6.11509
_cell_length_c     7.02866
_cell_angle_alpha  64.21400
_cell_angle_beta   64.21400
_cell_angle_gamma  90.00000
_cell_volume       207.20969
_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 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.75000 0.25000 0.50000 1.00000
  As1 As 0.64873 0.12500 0.25000 1.00000
  As2 As 0.10127 0.62500 0.25000 1.00000
  As3 As 0.37500 0.35127 0.75000 1.00000
  As4 As 0.87500 0.89873 0.75000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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