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Zr4ScN

Alexandria ALEX

Alex-ID: agm005759100 · Space group: C2/c (#15)

Basic Information

Formula
Zr4ScN
Alex-ID
agm005759100
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
244.74
ų
Cell a
6.2004
Å
Cell b
5.6408
Å
Cell c
7.7500
Å
α angle
111.34
°
β angle
103.23
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4ScN
Zr
8.00 · 66.7%
Sc
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-0.6519
eV/atom
Corrected total energy
-104.7759
eV
Raw total energy
-104.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
13.5789
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1811_spg15

Decomposition

Sc6N5 Zr2N Zr

Computed at

2023-07-30 21:17:08.408068

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: agm005759100).

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 agm005759100
data_agm005759100
_cell_length_a     6.20040
_cell_length_b     5.64083
_cell_length_c     7.75003
_cell_angle_alpha  111.33831
_cell_angle_beta   103.22619
_cell_angle_gamma  90.00632
_cell_volume       244.74060
_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 0.05049 0.32034 0.79331 1.00000
  Zr2 Zr 0.44955 0.52705 0.20675 1.00000
  Zr3 Zr 0.94951 0.67966 0.20669 1.00000
  Zr4 Zr 0.55045 0.47295 0.79325 1.00000
  Zr5 Zr 0.83631 0.72482 0.59249 1.00000
  Zr6 Zr 0.66371 0.13228 0.40754 1.00000
  Zr7 Zr 0.16369 0.27518 0.40751 1.00000
  Zr8 Zr 0.33629 0.86772 0.59246 1.00000
  Sc1 Sc 0.74999 0.08317 0.99998 1.00000
  Sc2 Sc 0.25001 0.91683 0.00002 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.50000 0.50000 1.00000
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