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Y2ScN3

Alexandria ALEX

Alex-ID: agm005249960 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Y2ScN3
Alex-ID
agm005249960
Elements
3
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
376.23
ų
Cell a
6.1004
Å
Cell b
6.1004
Å
Cell c
11.9988
Å
α angle
86.41
°
β angle
86.41
°
γ angle
121.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScN3
Y
8.00 · 33.3%
Sc
4.00 · 16.7%
N
12.00 · 50.0%

Energy & Stability

Energy above hull
0.3289
eV/atom
Formation energy
-1.6259
eV/atom
Corrected total energy
-211.4818
eV
Raw total energy
-211.4818
eV

Electronic Structure

Indirect band gap
1.5133
eV
Direct band gap
1.7424
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2756_spg15

Decomposition

ScN YN

Computed at

2023-05-09 20:24:37.765599

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: agm005249960).

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 agm005249960
data_agm005249960
_cell_length_a     6.10042
_cell_length_b     6.10042
_cell_length_c     11.99877
_cell_angle_alpha  86.41257
_cell_angle_beta   86.41257
_cell_angle_gamma  121.82848
_cell_volume       376.23450
_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
  Y1 Y 0.97761 0.56957 0.36671 1.00000
  Y2 Y 0.43043 0.02239 0.13329 1.00000
  Y3 Y 0.02239 0.43043 0.63329 1.00000
  Y4 Y 0.56957 0.97761 0.86671 1.00000
  Y5 Y 0.08339 0.32449 0.07791 1.00000
  Y6 Y 0.67551 0.91661 0.42209 1.00000
  Y7 Y 0.91661 0.67551 0.92209 1.00000
  Y8 Y 0.32449 0.08339 0.57791 1.00000
  Sc1 Sc 0.72267 0.71891 0.16287 1.00000
  Sc2 Sc 0.28109 0.27733 0.33713 1.00000
  Sc3 Sc 0.27733 0.28109 0.83713 1.00000
  Sc4 Sc 0.71891 0.72267 0.66287 1.00000
  N1 N 0.36814 0.63186 0.25000 1.00000
  N2 N 0.63186 0.36814 0.75000 1.00000
  N3 N 0.79134 0.44404 0.10385 1.00000
  N4 N 0.55596 0.20866 0.39615 1.00000
  N5 N 0.20866 0.55596 0.89615 1.00000
  N6 N 0.44404 0.79134 0.60385 1.00000
  N7 N 0.94053 0.72219 0.52914 1.00000
  N8 N 0.27781 0.05947 0.97086 1.00000
  N9 N 0.05947 0.27781 0.47086 1.00000
  N10 N 0.72219 0.94053 0.02914 1.00000
  N11 N 0.02707 0.97293 0.25000 1.00000
  N12 N 0.97293 0.02707 0.75000 1.00000
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