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Sc3NO

Alexandria ALEX

Alex-ID: agm005803773 · Space group: R-3 (#148)

Basic Information

Formula
Sc3NO
Alex-ID
agm005803773
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
138.77
ų
Cell a
5.5051
Å
Cell b
5.5051
Å
Cell c
6.1692
Å
α angle
63.50
°
β angle
63.50
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3NO
Sc
6.00 · 60.0%
N
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-2.0756
eV/atom
Corrected total energy
-84.5667
eV
Raw total energy
-83.1621
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.3826
Total magnetisation
0.0017
μB

Additional Information

Prototype ID

ABC3_6959_spg2

Decomposition

Sc2NO Sc

Computed at

2023-07-05 02:07:13.706045

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: agm005803773).

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 agm005803773
data_agm005803773
_cell_length_a     5.50511
_cell_length_b     5.50511
_cell_length_c     6.16918
_cell_angle_alpha  63.50110
_cell_angle_beta   63.50116
_cell_angle_gamma  59.99997
_cell_volume       138.77297
_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 0.24544 0.92278 0.25827 1.00000
  Sc2 Sc 0.92278 0.57351 0.25827 1.00000
  Sc3 Sc 0.57351 0.24544 0.25827 1.00000
  Sc4 Sc 0.75456 0.07722 0.74173 1.00000
  Sc5 Sc 0.07722 0.42649 0.74173 1.00000
  Sc6 Sc 0.42649 0.75456 0.74173 1.00000
  N1 N 0.83702 0.83702 0.48894 1.00000
  N2 N 0.16298 0.16298 0.51106 1.00000
  O1 O 0.66155 0.66154 0.01536 1.00000
  O2 O 0.33845 0.33846 0.98464 1.00000
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