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ScNb3(CdN3)2

Alexandria ALEX

Alex-ID: agm025852810 · Space group: C2/m (#12)

Basic Information

Formula
ScNb3(CdN3)2
Alex-ID
agm025852810
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.55
ų
Cell a
7.3615
Å
Cell b
7.3615
Å
Cell c
6.6048
Å
α angle
73.19
°
β angle
73.19
°
γ angle
24.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNb3(CdN3)2
Sc
1.00 · 8.3%
Nb
3.00 · 25.0%
Cd
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2742
eV/atom
Formation energy
-0.7707
eV/atom
Corrected total energy
-95.3517
eV
Raw total energy
-95.3517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
2.5529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_125_spg2

Decomposition

Sc7NbN8 Nb5N6 Cd CdN

Computed at

2024-10-22 15:37:07.631140

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: agm025852810).

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 agm025852810
data_agm025852810
_cell_length_a     7.36154
_cell_length_b     7.36154
_cell_length_c     6.60479
_cell_angle_alpha  73.19126
_cell_angle_beta   73.19126
_cell_angle_gamma  24.82681
_cell_volume       143.54655
_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 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.82671 0.82671 0.85684 1.00000
  Nb3 Nb 0.17329 0.17329 0.14316 1.00000
  Cd1 Cd 0.83147 0.83147 0.34736 1.00000
  Cd2 Cd 0.16853 0.16853 0.65264 1.00000
  N1 N 0.33632 0.33632 0.07416 1.00000
  N2 N 0.65405 0.65405 0.39048 1.00000
  N3 N 0.66368 0.66368 0.92584 1.00000
  N4 N 0.99320 0.99320 0.74824 1.00000
  N5 N 0.00680 0.00680 0.25176 1.00000
  N6 N 0.34595 0.34595 0.60952 1.00000
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