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Li2NbIn4

Alexandria ALEX

Alex-ID: agm006060751 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2NbIn4
Alex-ID
agm006060751
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.98
ų
Cell a
5.8057
Å
Cell b
5.8057
Å
Cell c
5.8057
Å
α angle
105.08
°
β angle
111.71
°
γ angle
111.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NbIn4
Li
2.00 · 28.6%
Nb
1.00 · 14.3%
In
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.1561
eV/atom
Corrected total energy
-26.0685
eV
Raw total energy
-26.0685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5619
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_713_spg139

Decomposition

Nb7In In LiIn

Computed at

2023-10-13 17:50:01

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: agm006060751).

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 agm006060751
data_agm006060751
_cell_length_a     5.80571
_cell_length_b     5.80571
_cell_length_c     5.80571
_cell_angle_alpha  105.07777
_cell_angle_beta   111.71162
_cell_angle_gamma  111.71161
_cell_volume       149.98378
_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
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.00000 0.50000 0.00000 1.00000
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