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SrScSi4N7

Alexandria ALEX

Alex-ID: agm022089261 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
SrScSi4N7
Alex-ID
agm022089261
Elements
4
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
295.30
ų
Cell a
5.9378
Å
Cell b
5.9378
Å
Cell c
9.6714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrScSi4N7
Sr
2.00 · 7.7%
Sc
2.00 · 7.7%
Si
8.00 · 30.8%
N
14.00 · 53.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4961
eV/atom
Corrected total energy
-209.6603
eV
Raw total energy
-209.6603
eV

Electronic Structure

Indirect band gap
2.9519
eV
Direct band gap
3.0454
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D7_1_spg186

Decomposition

Sr2Si5N8 ScN Si3N4

Computed at

2024-12-31 13:24:11

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: agm022089261).

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 agm022089261
data_agm022089261
_cell_length_a     5.93776
_cell_length_b     5.93776
_cell_length_c     9.67145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       295.30285
_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 0.33333 0.66667 0.36455 1.00000
  Sr2 Sr 0.66667 0.33333 0.86455 1.00000
  Sc1 Sc 0.33333 0.66667 0.73716 1.00000
  Sc2 Sc 0.66667 0.33333 0.23716 1.00000
  Si1 Si 0.00000 0.00000 0.31104 1.00000
  Si2 Si 0.00000 0.00000 0.81104 1.00000
  Si3 Si 0.17378 0.34756 0.04692 1.00000
  Si4 Si 0.65244 0.82622 0.04692 1.00000
  Si5 Si 0.17378 0.82622 0.04692 1.00000
  Si6 Si 0.82622 0.65244 0.54692 1.00000
  Si7 Si 0.34756 0.17378 0.54692 1.00000
  Si8 Si 0.82622 0.17378 0.54692 1.00000
  N1 N 0.01527 0.50763 0.10391 1.00000
  N2 N 0.49237 0.50763 0.10391 1.00000
  N3 N 0.49237 0.98473 0.10391 1.00000
  N4 N 0.98473 0.49237 0.60391 1.00000
  N5 N 0.50763 0.49237 0.60391 1.00000
  N6 N 0.50763 0.01527 0.60391 1.00000
  N7 N 0.84254 0.68508 0.36937 1.00000
  N8 N 0.31492 0.15746 0.36937 1.00000
  N9 N 0.84254 0.15746 0.36937 1.00000
  N10 N 0.15746 0.31492 0.86937 1.00000
  N11 N 0.68508 0.84254 0.86937 1.00000
  N12 N 0.15746 0.84254 0.86937 1.00000
  N13 N 0.00000 0.00000 0.11921 1.00000
  N14 N 0.00000 0.00000 0.61921 1.00000
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