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Li2Ca(SiN2)2

Alexandria ALEX

Alex-ID: agm005228128 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
Li2Ca(SiN2)2
Alex-ID
agm005228128
Elements
4
Sites
108
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,201.59
ų
Cell a
10.6313
Å
Cell b
10.6313
Å
Cell c
10.6313
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ca(SiN2)2
Li
24.00 · 22.2%
Ca
12.00 · 11.1%
Si
24.00 · 22.2%
N
48.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2736
eV/atom
Corrected total energy
-719.3743
eV
Raw total energy
-719.3743
eV

Electronic Structure

Indirect band gap
3.4881
eV
Direct band gap
3.5007
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_50_spg205

Decomposition

Li2Ca(SiN2)2

Computed at

2023-03-23 00:48:52.647494

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: agm005228128).

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 agm005228128
data_agm005228128
_cell_length_a     10.63128
_cell_length_b     10.63128
_cell_length_c     10.63128
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1201.58937
_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 0.38577 0.72287 0.95198 1.00000
  Li2 Li 0.61423 0.22287 0.54802 1.00000
  Li3 Li 0.11423 0.27713 0.45198 1.00000
  Li4 Li 0.88577 0.77713 0.04802 1.00000
  Li5 Li 0.95198 0.38577 0.72287 1.00000
  Li6 Li 0.54802 0.61423 0.22287 1.00000
  Li7 Li 0.45198 0.11423 0.27713 1.00000
  Li8 Li 0.04802 0.88577 0.77713 1.00000
  Li9 Li 0.72287 0.95198 0.38577 1.00000
  Li10 Li 0.22287 0.54802 0.61423 1.00000
  Li11 Li 0.27713 0.45198 0.11423 1.00000
  Li12 Li 0.77713 0.04802 0.88577 1.00000
  Li13 Li 0.61423 0.27713 0.04802 1.00000
  Li14 Li 0.38577 0.77713 0.45198 1.00000
  Li15 Li 0.88577 0.72287 0.54802 1.00000
  Li16 Li 0.11423 0.22287 0.95198 1.00000
  Li17 Li 0.04802 0.61423 0.27713 1.00000
  Li18 Li 0.45198 0.38577 0.77713 1.00000
  Li19 Li 0.54802 0.88577 0.72287 1.00000
  Li20 Li 0.95198 0.11423 0.22287 1.00000
  Li21 Li 0.27713 0.04802 0.61423 1.00000
  Li22 Li 0.77713 0.45198 0.38577 1.00000
  Li23 Li 0.72287 0.54802 0.88577 1.00000
  Li24 Li 0.22287 0.95198 0.11423 1.00000
  Ca1 Ca 0.29544 0.70456 0.20456 1.00000
  Ca2 Ca 0.70456 0.20456 0.29544 1.00000
  Ca3 Ca 0.20456 0.29544 0.70456 1.00000
  Ca4 Ca 0.79544 0.79544 0.79544 1.00000
  Ca5 Ca 0.70456 0.29544 0.79544 1.00000
  Ca6 Ca 0.29544 0.79544 0.70456 1.00000
  Ca7 Ca 0.79544 0.70456 0.29544 1.00000
  Ca8 Ca 0.20456 0.20456 0.20456 1.00000
  Ca9 Ca 0.50000 0.00000 0.00000 1.00000
  Ca10 Ca 0.50000 0.50000 0.50000 1.00000
  Ca11 Ca 0.00000 0.00000 0.50000 1.00000
  Ca12 Ca 0.00000 0.50000 0.00000 1.00000
  Si1 Si 0.24817 0.98485 0.37250 1.00000
  Si2 Si 0.75183 0.48485 0.12750 1.00000
  Si3 Si 0.25183 0.01515 0.87250 1.00000
  Si4 Si 0.74817 0.51515 0.62750 1.00000
  Si5 Si 0.37250 0.24817 0.98485 1.00000
  Si6 Si 0.12750 0.75183 0.48485 1.00000
  Si7 Si 0.87250 0.25183 0.01515 1.00000
  Si8 Si 0.62750 0.74817 0.51515 1.00000
  Si9 Si 0.98485 0.37250 0.24817 1.00000
  Si10 Si 0.48485 0.12750 0.75183 1.00000
  Si11 Si 0.01515 0.87250 0.25183 1.00000
  Si12 Si 0.51515 0.62750 0.74817 1.00000
  Si13 Si 0.75183 0.01515 0.62750 1.00000
  Si14 Si 0.24817 0.51515 0.87250 1.00000
  Si15 Si 0.74817 0.98485 0.12750 1.00000
  Si16 Si 0.25183 0.48485 0.37250 1.00000
  Si17 Si 0.62750 0.75183 0.01515 1.00000
  Si18 Si 0.87250 0.24817 0.51515 1.00000
  Si19 Si 0.12750 0.74817 0.98485 1.00000
  Si20 Si 0.37250 0.25183 0.48485 1.00000
  Si21 Si 0.01515 0.62750 0.75183 1.00000
  Si22 Si 0.51515 0.87250 0.24817 1.00000
  Si23 Si 0.98485 0.12750 0.74817 1.00000
  Si24 Si 0.48485 0.37250 0.25183 1.00000
  N1 N 0.49609 0.78125 0.10925 1.00000
  N2 N 0.50391 0.28125 0.39075 1.00000
  N3 N 0.00391 0.21875 0.60925 1.00000
  N4 N 0.99609 0.71875 0.89075 1.00000
  N5 N 0.10925 0.49609 0.78125 1.00000
  N6 N 0.39075 0.50391 0.28125 1.00000
  N7 N 0.60925 0.00391 0.21875 1.00000
  N8 N 0.89075 0.99609 0.71875 1.00000
  N9 N 0.78125 0.10925 0.49609 1.00000
  N10 N 0.28125 0.39075 0.50391 1.00000
  N11 N 0.21875 0.60925 0.00391 1.00000
  N12 N 0.71875 0.89075 0.99609 1.00000
  N13 N 0.50391 0.21875 0.89075 1.00000
  N14 N 0.49609 0.71875 0.60925 1.00000
  N15 N 0.99609 0.78125 0.39075 1.00000
  N16 N 0.00391 0.28125 0.10925 1.00000
  N17 N 0.89075 0.50391 0.21875 1.00000
  N18 N 0.60925 0.49609 0.71875 1.00000
  N19 N 0.39075 0.99609 0.78125 1.00000
  N20 N 0.10925 0.00391 0.28125 1.00000
  N21 N 0.21875 0.89075 0.50391 1.00000
  N22 N 0.71875 0.60925 0.49609 1.00000
  N23 N 0.78125 0.39075 0.99609 1.00000
  N24 N 0.28125 0.10925 0.00391 1.00000
  N25 N 0.07859 0.77523 0.13842 1.00000
  N26 N 0.92141 0.27523 0.36158 1.00000
  N27 N 0.42141 0.22477 0.63842 1.00000
  N28 N 0.57859 0.72477 0.86158 1.00000
  N29 N 0.13842 0.07859 0.77523 1.00000
  N30 N 0.36158 0.92141 0.27523 1.00000
  N31 N 0.63842 0.42141 0.22477 1.00000
  N32 N 0.86158 0.57859 0.72477 1.00000
  N33 N 0.77523 0.13842 0.07859 1.00000
  N34 N 0.27523 0.36158 0.92141 1.00000
  N35 N 0.22477 0.63842 0.42141 1.00000
  N36 N 0.72477 0.86158 0.57859 1.00000
  N37 N 0.92141 0.22477 0.86158 1.00000
  N38 N 0.07859 0.72477 0.63842 1.00000
  N39 N 0.57859 0.77523 0.36158 1.00000
  N40 N 0.42141 0.27523 0.13842 1.00000
  N41 N 0.86158 0.92141 0.22477 1.00000
  N42 N 0.63842 0.07859 0.72477 1.00000
  N43 N 0.36158 0.57859 0.77523 1.00000
  N44 N 0.13842 0.42141 0.27523 1.00000
  N45 N 0.22477 0.86158 0.92141 1.00000
  N46 N 0.72477 0.63842 0.07859 1.00000
  N47 N 0.77523 0.36158 0.57859 1.00000
  N48 N 0.27523 0.13842 0.42141 1.00000
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