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LiSm4C3(IN2)3

Alexandria ALEX

Alex-ID: agm010966161 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
LiSm4C3(IN2)3
Alex-ID
agm010966161
Elements
5
Sites
34
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
642.82
ų
Cell a
10.7786
Å
Cell b
10.7786
Å
Cell c
6.3890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiSm4C3(IN2)3
Li
2.00 · 5.9%
Sm
8.00 · 23.5%
C
6.00 · 17.6%
I
6.00 · 17.6%
N
12.00 · 35.3%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
-0.9450
eV/atom
Corrected total energy
-233.8213
eV
Raw total energy
-233.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3205
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C3D4E6_0_spg194

Decomposition

Sm2I3N Sm2(CN2)3 LiI SmN C

Computed at

2024-05-29 17:57:52.125327

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: agm010966161).

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 agm010966161
data_agm010966161
_cell_length_a     10.77863
_cell_length_b     10.77863
_cell_length_c     6.38896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       642.81734
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.22567 0.77433 0.75000 1.00000
  Sm2 Sm 0.22567 0.45134 0.75000 1.00000
  Sm3 Sm 0.45134 0.22567 0.25000 1.00000
  Sm4 Sm 0.54866 0.77433 0.75000 1.00000
  Sm5 Sm 0.77433 0.54866 0.25000 1.00000
  Sm6 Sm 0.77433 0.22567 0.25000 1.00000
  Sm7 Sm 0.33333 0.66667 0.25000 1.00000
  Sm8 Sm 0.66667 0.33333 0.75000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.50000 1.00000
  C5 C 0.50000 0.00000 0.00000 1.00000
  C6 C 0.00000 0.50000 0.00000 1.00000
  I1 I 0.73507 0.86753 0.25000 1.00000
  I2 I 0.26493 0.13247 0.75000 1.00000
  I3 I 0.13247 0.86753 0.25000 1.00000
  I4 I 0.86753 0.73507 0.75000 1.00000
  I5 I 0.13247 0.26493 0.25000 1.00000
  I6 I 0.86753 0.13247 0.75000 1.00000
  N1 N 0.86604 0.43302 0.49353 1.00000
  N2 N 0.43302 0.56698 0.99353 1.00000
  N3 N 0.43302 0.86604 0.50647 1.00000
  N4 N 0.13396 0.56698 0.50647 1.00000
  N5 N 0.13396 0.56698 0.99353 1.00000
  N6 N 0.56698 0.43302 0.49353 1.00000
  N7 N 0.56698 0.13396 0.00647 1.00000
  N8 N 0.56698 0.43302 0.00647 1.00000
  N9 N 0.43302 0.86604 0.99353 1.00000
  N10 N 0.56698 0.13396 0.49353 1.00000
  N11 N 0.86604 0.43302 0.00647 1.00000
  N12 N 0.43302 0.56698 0.50647 1.00000
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