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LiIn(CN2)2

Alexandria ALEX

Alex-ID: agm005244098 · Space group: Pbcn (#60)

Alexandria Database API

Basic Information

Formula
LiIn(CN2)2
Alex-ID
agm005244098
Elements
4
Sites
32
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
394.34
ų
Cell a
5.9528
Å
Cell b
6.8840
Å
Cell c
9.6230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn(CN2)2
Li
4.00 · 12.5%
In
4.00 · 12.5%
C
8.00 · 25.0%
N
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3663
eV/atom
Corrected total energy
-231.3625
eV
Raw total energy
-231.3625
eV

Electronic Structure

Indirect band gap
2.9329
eV
Direct band gap
2.9466
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_174_spg60

Decomposition

LiIn(CN2)2

Computed at

2024-10-05 23:55:17

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: agm005244098).

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 agm005244098
data_agm005244098
_cell_length_a     5.95277
_cell_length_b     6.88395
_cell_length_c     9.62304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.33851
_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 0.25000 0.60975 0.00000 1.00000
  Li2 Li 0.75000 0.89025 0.50000 1.00000
  Li3 Li 0.75000 0.39025 0.00000 1.00000
  Li4 Li 0.25000 0.10975 0.50000 1.00000
  In1 In 0.25000 0.13115 0.00000 1.00000
  In2 In 0.75000 0.36885 0.50000 1.00000
  In3 In 0.75000 0.86885 0.00000 1.00000
  In4 In 0.25000 0.63115 0.50000 1.00000
  C1 C 0.41760 0.37813 0.75023 1.00000
  C2 C 0.91760 0.12187 0.74977 1.00000
  C3 C 0.58240 0.12187 0.25023 1.00000
  C4 C 0.08240 0.37813 0.24977 1.00000
  C5 C 0.58240 0.62187 0.24977 1.00000
  C6 C 0.08240 0.87813 0.25023 1.00000
  C7 C 0.41760 0.87813 0.74977 1.00000
  C8 C 0.91760 0.62187 0.75023 1.00000
  N1 N 0.40964 0.36982 0.87693 1.00000
  N2 N 0.90964 0.13018 0.62307 1.00000
  N3 N 0.59036 0.13018 0.37693 1.00000
  N4 N 0.09036 0.36982 0.12307 1.00000
  N5 N 0.59036 0.63018 0.12307 1.00000
  N6 N 0.09036 0.86982 0.37693 1.00000
  N7 N 0.40964 0.86982 0.62307 1.00000
  N8 N 0.90964 0.63018 0.87693 1.00000
  N9 N 0.42679 0.38978 0.62108 1.00000
  N10 N 0.92679 0.11022 0.87892 1.00000
  N11 N 0.57321 0.11022 0.12108 1.00000
  N12 N 0.07321 0.38978 0.37892 1.00000
  N13 N 0.57321 0.61022 0.37892 1.00000
  N14 N 0.07321 0.88978 0.12108 1.00000
  N15 N 0.42679 0.88978 0.87892 1.00000
  N16 N 0.92679 0.61022 0.62108 1.00000
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