Navigation

HEAS Data Platform · Materials Science Database

ScNb4N5

Alexandria ALEX

Alex-ID: agm057053371 · Space group: Immm (#71)

Basic Information

Formula
ScNb4N5
Alex-ID
agm057053371
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
110.41
ų
Cell a
8.4464
Å
Cell b
8.4464
Å
Cell c
8.4464
Å
α angle
158.68
°
β angle
149.70
°
γ angle
37.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScNb4N5
Sc
1.00 · 10.0%
Nb
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1145
eV/atom
Formation energy
-1.3349
eV/atom
Corrected total energy
-99.7216
eV
Raw total energy
-99.7216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0184
eV
DOS at Fermi level
4.1067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

ScNbN2 NbN

Computed at

2024-08-08 01:57:17.570212

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: agm057053371).

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 agm057053371
data_agm057053371
_cell_length_a     8.44638
_cell_length_b     8.44638
_cell_length_c     8.44638
_cell_angle_alpha  158.67954
_cell_angle_beta   149.69580
_cell_angle_gamma  37.35229
_cell_volume       110.40552
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.60368 0.60368 0.00000 1.00000
  Nb2 Nb 0.19334 0.19334 0.00000 1.00000
  Nb3 Nb 0.80666 0.80666 0.00000 1.00000
  Nb4 Nb 0.39632 0.39632 0.00000 1.00000
  N1 N 0.90384 0.40384 0.50000 1.00000
  N2 N 0.70457 0.20457 0.50000 1.00000
  N3 N 0.29543 0.79543 0.50000 1.00000
  N4 N 0.50000 0.00000 0.50000 1.00000
  N5 N 0.09616 0.59616 0.50000 1.00000
Get direct link