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NaLiIn11

Alexandria ALEX

Alex-ID: agm005703497 · Space group: C2/m (#12)

Basic Information

Formula
NaLiIn11
Alex-ID
agm005703497
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.83
ų
Cell a
5.9780
Å
Cell b
8.0599
Å
Cell c
8.2439
Å
α angle
83.88
°
β angle
68.74
°
γ angle
72.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiIn11
Na
1.00 · 7.7%
Li
1.00 · 7.7%
In
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-33.7380
eV
Raw total energy
-33.7380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

NaIn2 LiIn In

Computed at

2023-06-29 15:19:42.518191

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: agm005703497).

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 agm005703497
data_agm005703497
_cell_length_a     5.97795
_cell_length_b     8.05990
_cell_length_c     8.24394
_cell_angle_alpha  83.88320
_cell_angle_beta   68.74211
_cell_angle_gamma  72.90885
_cell_volume       353.83268
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  In1 In 0.29701 0.21203 0.20393 1.00000
  In2 In 0.70299 0.78797 0.79607 1.00000
  In3 In 0.49907 0.78797 0.20393 1.00000
  In4 In 0.50093 0.21203 0.79607 1.00000
  In5 In 0.36676 0.63618 0.65129 1.00000
  In6 In 0.63324 0.36382 0.34871 1.00000
  In7 In 0.98195 0.36382 0.65129 1.00000
  In8 In 0.01805 0.63618 0.34871 1.00000
  In9 In 0.00000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  In11 In 0.00000 0.00000 0.50000 1.00000
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