Sr3Ca2(SiN3)2

Alexandria ALEX

Alex-ID: agm009159643 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sr3Ca2(SiN3)2

Alex-ID

agm009159643

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

413.66

Å³

Cell a

5.9428

Cell b

5.9428

Cell c

13.0981

α angle

80.67

β angle

80.67

γ angle

65.70

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr3Ca2(SiN3)2

6.00 · 23.1%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.2658

eV/atom

Corrected total energy

-168.1788

Raw total energy

-168.1788

Electronic Structure

Indirect band gap

1.7766

Direct band gap

1.9205

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C3D6_6_spg15

Decomposition

Sr3Ca2(SiN3)2

Computed at

2024-09-05 02:29:27.531358

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: agm009159643).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009159643
data_agm009159643
_cell_length_a     5.94277
_cell_length_b     5.94277
_cell_length_c     13.09807
_cell_angle_alpha  80.66632
_cell_angle_beta   80.66632
_cell_angle_gamma  65.70016
_cell_volume       413.66432
_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 0.60942 0.39058 0.25000 1.00000
  Sr2 Sr 0.39058 0.60942 0.75000 1.00000
  Sr3 Sr 0.32293 0.79841 0.00470 1.00000
  Sr4 Sr 0.20159 0.67707 0.49530 1.00000
  Sr5 Sr 0.67707 0.20159 0.99530 1.00000
  Sr6 Sr 0.79841 0.32293 0.50470 1.00000
  Ca1 Ca 0.22948 0.07739 0.28361 1.00000
  Ca2 Ca 0.92261 0.77052 0.21639 1.00000
  Ca3 Ca 0.77052 0.92261 0.71639 1.00000
  Ca4 Ca 0.07739 0.22948 0.78361 1.00000
  Si1 Si 0.64025 0.91619 0.42255 1.00000
  Si2 Si 0.08381 0.35975 0.07745 1.00000
  Si3 Si 0.35975 0.08381 0.57745 1.00000
  Si4 Si 0.91619 0.64025 0.92255 1.00000
  N1 N 0.89521 0.98524 0.37096 1.00000
  N2 N 0.01476 0.10479 0.12904 1.00000
  N3 N 0.10479 0.01476 0.62904 1.00000
  N4 N 0.98524 0.89521 0.87096 1.00000
  N5 N 0.36023 0.20085 0.44058 1.00000
  N6 N 0.79915 0.63977 0.05942 1.00000
  N7 N 0.63977 0.79915 0.55942 1.00000
  N8 N 0.20085 0.36023 0.94058 1.00000
  N9 N 0.59041 0.72523 0.34774 1.00000
  N10 N 0.27477 0.40959 0.15226 1.00000
  N11 N 0.40959 0.27477 0.65226 1.00000
  N12 N 0.72523 0.59041 0.84774 1.00000

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