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ZrSc5N6

Alexandria ALEX

Alex-ID: agm034424992 · Space group: C2/m (#12)

Basic Information

Formula
ZrSc5N6
Alex-ID
agm034424992
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.68
ų
Cell a
7.1578
Å
Cell b
7.1578
Å
Cell c
6.4144
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSc5N6
Zr
1.00 · 8.3%
Sc
5.00 · 41.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-2.0982
eV/atom
Corrected total energy
-113.0994
eV
Raw total energy
-113.0994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_106_spg2

Decomposition

ZrSc5N6

Computed at

2025-02-25 06:47:20

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: agm034424992).

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 agm034424992
data_agm034424992
_cell_length_a     7.15783
_cell_length_b     7.15783
_cell_length_c     6.41435
_cell_angle_alpha  77.05785
_cell_angle_beta   102.94215
_cell_angle_gamma  154.10567
_cell_volume       139.67844
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.16818 0.83182 0.83668 1.00000
  Sc2 Sc 0.83182 0.16818 0.16332 1.00000
  Sc3 Sc 0.50000 0.50000 0.00000 1.00000
  Sc4 Sc 0.16844 0.83156 0.33162 1.00000
  Sc5 Sc 0.83156 0.16844 0.66838 1.00000
  N1 N 0.66619 0.33381 0.58299 1.00000
  N2 N 0.33317 0.66683 0.91653 1.00000
  N3 N 0.33381 0.66619 0.41701 1.00000
  N4 N 0.00007 0.99993 0.25058 1.00000
  N5 N 0.99993 0.00007 0.74942 1.00000
  N6 N 0.66683 0.33317 0.08347 1.00000
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