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Zr3Sc4N8

Alexandria ALEX

Alex-ID: agm005245264 · Space group: R-3m (#166)

Basic Information

Formula
Zr3Sc4N8
Alex-ID
agm005245264
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.07
ų
Cell a
3.3077
Å
Cell b
3.3077
Å
Cell c
24.6314
Å
α angle
57.51
°
β angle
57.51
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Sc4N8
Zr
3.00 · 20.0%
Sc
4.00 · 26.7%
N
8.00 · 53.3%

Energy & Stability

Energy above hull
0.3095
eV/atom
Formation energy
-1.6181
eV/atom
Corrected total energy
-138.8620
eV
Raw total energy
-138.8620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.0712
Total magnetisation
0.3913
μB

Additional Information

Prototype ID

A3B4C8_45_spg166

Decomposition

ZrSc3N4 Zr3N4 N2

Computed at

2024-10-06 08:38:39

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: agm005245264).

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 agm005245264
data_agm005245264
_cell_length_a     3.30769
_cell_length_b     3.30769
_cell_length_c     24.63138
_cell_angle_alpha  57.51014
_cell_angle_beta   57.51014
_cell_angle_gamma  59.99999
_cell_volume       183.06682
_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 0.03708 0.03708 0.36109 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.96292 0.96292 0.63891 1.00000
  Sc1 Sc 0.11565 0.11565 0.08163 1.00000
  Sc2 Sc 0.08557 0.08557 0.21791 1.00000
  Sc3 Sc 0.91443 0.91443 0.78209 1.00000
  Sc4 Sc 0.88435 0.88435 0.91837 1.00000
  N1 N 0.54266 0.54266 0.04650 1.00000
  N2 N 0.54914 0.54914 0.16907 1.00000
  N3 N 0.52963 0.52963 0.30139 1.00000
  N4 N 0.51879 0.51879 0.43045 1.00000
  N5 N 0.48121 0.48121 0.56955 1.00000
  N6 N 0.47037 0.47037 0.69861 1.00000
  N7 N 0.45086 0.45086 0.83093 1.00000
  N8 N 0.45734 0.45734 0.95350 1.00000
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