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Zr4Sc5N10

Alexandria ALEX

Alex-ID: agm003223602 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Sc5N10
Alex-ID
agm003223602
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.65
ų
Cell a
5.5834
Å
Cell b
5.5834
Å
Cell c
10.2150
Å
α angle
89.98
°
β angle
89.98
°
γ angle
47.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Sc5N10
Zr
4.00 · 21.1%
Sc
5.00 · 26.3%
N
10.00 · 52.6%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.9191
eV/atom
Corrected total energy
-181.8379
eV
Raw total energy
-181.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5C10_8_spg12

Decomposition

ZrSc3N4 Zr3N4 N2

Computed at

2021-12-16 23:29:44.712582

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: agm003223602).

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 agm003223602
data_agm003223602
_cell_length_a     5.58344
_cell_length_b     5.58344
_cell_length_c     10.21502
_cell_angle_alpha  89.97994
_cell_angle_beta   89.97994
_cell_angle_gamma  47.46491
_cell_volume       234.65499
_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 0.69808 0.69808 0.09668 1.00000
  Zr2 Zr 0.40636 0.40636 0.19582 1.00000
  Zr3 Zr 0.59364 0.59364 0.80418 1.00000
  Zr4 Zr 0.30192 0.30192 0.90332 1.00000
  Sc1 Sc 0.10013 0.10013 0.29965 1.00000
  Sc2 Sc 0.80165 0.80165 0.40348 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 0.19835 0.19835 0.59652 1.00000
  Sc5 Sc 0.89987 0.89987 0.70035 1.00000
  N1 N 0.40002 0.40002 0.70173 1.00000
  N2 N 0.30050 0.30050 0.40056 1.00000
  N3 N 0.10493 0.10493 0.78706 1.00000
  N4 N 0.00000 0.00000 0.50000 1.00000
  N5 N 0.69950 0.69950 0.59944 1.00000
  N6 N 0.89507 0.89507 0.21294 1.00000
  N7 N 0.59998 0.59998 0.29827 1.00000
  N8 N 0.78578 0.78578 0.89585 1.00000
  N9 N 0.50000 0.50000 0.00000 1.00000
  N10 N 0.21422 0.21422 0.10415 1.00000
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