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Sc5CN2

Alexandria ALEX

Alex-ID: agm005886331 · Space group: Cmcm (#63)

Basic Information

Formula
Sc5CN2
Alex-ID
agm005886331
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
254.46
ų
Cell a
4.4499
Å
Cell b
5.7182
Å
Cell c
10.8559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5CN2
Sc
10.00 · 62.5%
C
2.00 · 12.5%
N
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1594
eV/atom
Formation energy
-1.0876
eV/atom
Corrected total energy
-130.9748
eV
Raw total energy
-130.9748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.6150
Total magnetisation
0.0079
μB

Additional Information

Prototype ID

AB2C5_2_spg63

Decomposition

Sc8C3N Sc6N5 Sc

Computed at

2023-08-21 20:17:21

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: agm005886331).

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 agm005886331
data_agm005886331
_cell_length_a     4.44986
_cell_length_b     5.71820
_cell_length_c     10.85592
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.89830
_cell_volume       254.46332
_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 0.95105 0.90210 0.88269 1.00000
  Sc2 Sc 0.95105 0.90210 0.61731 1.00000
  Sc3 Sc 0.33143 0.66286 0.43199 1.00000
  Sc4 Sc 0.33143 0.66286 0.06801 1.00000
  Sc5 Sc 0.74248 0.48496 0.25000 1.00000
  Sc6 Sc 0.25752 0.51504 0.75000 1.00000
  Sc7 Sc 0.66857 0.33714 0.56801 1.00000
  Sc8 Sc 0.66857 0.33714 0.93199 1.00000
  Sc9 Sc 0.04895 0.09790 0.11731 1.00000
  Sc10 Sc 0.04895 0.09790 0.38269 1.00000
  C1 C 0.79262 0.58524 0.75000 1.00000
  C2 C 0.20738 0.41476 0.25000 1.00000
  N1 N 0.84304 0.68609 0.44095 1.00000
  N2 N 0.84304 0.68609 0.05905 1.00000
  N3 N 0.15696 0.31391 0.55905 1.00000
  N4 N 0.15696 0.31391 0.94095 1.00000
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