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Zr3Sc4NbN8

Alexandria ALEX

Alex-ID: agm047150560 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Zr3Sc4NbN8
Alex-ID
agm047150560
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
187.12
ų
Cell a
6.4344
Å
Cell b
6.4344
Å
Cell c
6.4344
Å
α angle
59.71
°
β angle
59.71
°
γ angle
59.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc4NbN8
Zr
3.00 · 18.8%
Sc
4.00 · 25.0%
Nb
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.9361
eV/atom
Corrected total energy
-155.6371
eV
Raw total energy
-155.6371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

ZrScN2 ZrSc3N4 NbN

Computed at

2024-10-15 13:20:23.200129

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: agm047150560).

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 agm047150560
data_agm047150560
_cell_length_a     6.43441
_cell_length_b     6.43441
_cell_length_c     6.43441
_cell_angle_alpha  59.70884
_cell_angle_beta   59.70884
_cell_angle_gamma  59.70884
_cell_volume       187.12386
_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
  Zr1 Zr 0.00000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.50000 0.00000 1.00000
  Zr3 Zr 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Sc4 Sc 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75052 0.75052 0.24725 1.00000
  N2 N 0.24725 0.75052 0.75052 1.00000
  N3 N 0.75069 0.75069 0.75069 1.00000
  N4 N 0.75052 0.24725 0.75052 1.00000
  N5 N 0.24948 0.75275 0.24948 1.00000
  N6 N 0.24931 0.24931 0.24931 1.00000
  N7 N 0.75275 0.24948 0.24948 1.00000
  N8 N 0.24948 0.24948 0.75275 1.00000
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