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SrCaAl2(SiN3)2

Alexandria ALEX

Alex-ID: agm005265462 · Space group: P1 (#1)

Basic Information

Formula
SrCaAl2(SiN3)2
Alex-ID
agm005265462
Elements
5
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
146.98
ų
Cell a
5.1432
Å
Cell b
5.7261
Å
Cell c
5.7499
Å
α angle
60.22
°
β angle
89.76
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCaAl2(SiN3)2
Sr
1.00 · 8.3%
Ca
1.00 · 8.3%
Al
2.00 · 16.7%
Si
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.4624
eV/atom
Corrected total energy
-87.2926
eV
Raw total energy
-87.2926
eV

Electronic Structure

Indirect band gap
3.2931
eV
Direct band gap
3.2931
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6_34_spg1

Decomposition

SrSiN2 CaAlSiN3 AlN

Computed at

2023-05-05 07:26:54.930437

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: agm005265462).

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 agm005265462
data_agm005265462
_cell_length_a     5.14320
_cell_length_b     5.72607
_cell_length_c     5.74986
_cell_angle_alpha  60.22267
_cell_angle_beta   89.75727
_cell_angle_gamma  89.84586
_cell_volume       146.97524
_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
  Sr1 Sr 0.99836 0.00594 0.31680 1.00000
  Ca1 Ca 0.49647 0.99443 0.70313 1.00000
  Al1 Al 0.52411 0.64843 0.32856 1.00000
  Al2 Al 0.02197 0.34835 0.66991 1.00000
  Si1 Si 0.51949 0.35468 0.97537 1.00000
  Si2 Si 0.01675 0.64798 0.01912 1.00000
  N1 N 0.49737 0.01747 0.22520 1.00000
  N2 N 0.98831 0.98425 0.78430 1.00000
  N3 N 0.87786 0.55734 0.32974 1.00000
  N4 N 0.85309 0.45616 0.89934 1.00000
  N5 N 0.38053 0.42322 0.66910 1.00000
  N6 N 0.35570 0.56174 0.07942 1.00000
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