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Sc8C3N

Alexandria ALEX

Alex-ID: agm005997230 · Space group: R-3m (#166)

Basic Information

Formula
Sc8C3N
Alex-ID
agm005997230
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.34
ų
Cell a
6.6137
Å
Cell b
6.6160
Å
Cell c
6.6741
Å
α angle
119.74
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc8C3N
Sc
8.00 · 66.7%
C
3.00 · 25.0%
N
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7077
eV/atom
Corrected total energy
-94.7693
eV
Raw total energy
-94.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0352
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C8_17_spg12

Decomposition

Sc8C3N

Computed at

2023-09-07 19:42:30.175679

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: agm005997230).

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 agm005997230
data_agm005997230
_cell_length_a     6.61368
_cell_length_b     6.61599
_cell_length_c     6.67411
_cell_angle_alpha  119.74202
_cell_angle_beta   89.99998
_cell_angle_gamma  119.98849
_cell_volume       207.33561
_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 0.25696 0.51392 0.77107 1.00000
  Sc2 Sc 0.74304 0.48608 0.22893 1.00000
  Sc3 Sc 0.25729 0.01615 0.77515 1.00000
  Sc4 Sc 0.75887 0.01615 0.77515 1.00000
  Sc5 Sc 0.75879 0.51758 0.77505 1.00000
  Sc6 Sc 0.24121 0.48242 0.22495 1.00000
  Sc7 Sc 0.24113 0.98385 0.22485 1.00000
  Sc8 Sc 0.74271 0.98385 0.22485 1.00000
  C1 C 0.50000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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