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Li2Cr3SnN6

Alexandria ALEX

Alex-ID: agm044444271 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cr3SnN6
Alex-ID
agm044444271
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
114.01
ų
Cell a
5.1102
Å
Cell b
5.1102
Å
Cell c
5.2769
Å
α angle
81.21
°
β angle
81.21
°
γ angle
119.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cr3SnN6
Li
2.00 · 16.7%
Cr
3.00 · 25.0%
Sn
1.00 · 8.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.4647
eV/atom
Corrected total energy
-89.9918
eV
Raw total energy
-89.9918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0385
eV
DOS at Fermi level
6.2740
Total magnetisation
6.0074
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Li6CrN4 CrN2 CrN Sn

Computed at

2024-08-08 00:58:24.951323

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: agm044444271).

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 agm044444271
data_agm044444271
_cell_length_a     5.11019
_cell_length_b     5.11019
_cell_length_c     5.27690
_cell_angle_alpha  81.20615
_cell_angle_beta   81.20615
_cell_angle_gamma  119.70551
_cell_volume       114.01173
_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 0.66264 0.33736 0.00000 1.00000
  Li2 Li 0.33736 0.66264 0.00000 1.00000
  Cr1 Cr 0.81931 0.18069 0.50000 1.00000
  Cr2 Cr 0.18069 0.81931 0.50000 1.00000
  Cr3 Cr 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  N1 N 0.57679 0.90531 0.28018 1.00000
  N2 N 0.77525 0.77525 0.71361 1.00000
  N3 N 0.42321 0.09469 0.71982 1.00000
  N4 N 0.90531 0.57679 0.28018 1.00000
  N5 N 0.22475 0.22475 0.28639 1.00000
  N6 N 0.09469 0.42321 0.71982 1.00000
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