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Sc6SN2

Alexandria ALEX

Alex-ID: agm005757181 · Space group: C2/m (#12)

Basic Information

Formula
Sc6SN2
Alex-ID
agm005757181
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
160.32
ų
Cell a
3.3385
Å
Cell b
6.7519
Å
Cell c
7.4609
Å
α angle
101.72
°
β angle
102.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6SN2
Sc
6.00 · 66.7%
S
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-1.3696
eV/atom
Corrected total energy
-70.3478
eV
Raw total energy
-69.6843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
7.8128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1923_spg12

Decomposition

Sc6S5 Sc6N5 Sc

Computed at

2023-07-08 23:06:42.508276

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: agm005757181).

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 agm005757181
data_agm005757181
_cell_length_a     3.33849
_cell_length_b     6.75193
_cell_length_c     7.46093
_cell_angle_alpha  101.71916
_cell_angle_beta   102.92832
_cell_angle_gamma  90.00000
_cell_volume       160.31659
_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
  Sc1 Sc 0.32502 0.88371 0.65004 1.00000
  Sc2 Sc 0.01400 0.27465 0.02801 1.00000
  Sc3 Sc 0.67313 0.57027 0.34626 1.00000
  Sc4 Sc 0.98600 0.72535 0.97199 1.00000
  Sc5 Sc 0.67498 0.11629 0.34996 1.00000
  Sc6 Sc 0.32687 0.42973 0.65374 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000
  N1 N 0.82919 0.65983 0.65838 1.00000
  N2 N 0.17081 0.34017 0.34162 1.00000
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