Navigation

HEAS Data Platform · Materials Science Database

YZr2Sc3N6

Alexandria ALEX

Alex-ID: agm004601992 · Space group: C2/m (#12)

Basic Information

Formula
YZr2Sc3N6
Alex-ID
agm004601992
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.58
ų
Cell a
3.2652
Å
Cell b
6.5304
Å
Cell c
7.2892
Å
α angle
102.69
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YZr2Sc3N6
Y
1.00 · 8.3%
Zr
2.00 · 16.7%
Sc
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-1.9970
eV/atom
Corrected total energy
-114.2328
eV
Raw total energy
-114.2328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
2.9598
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ZrSc3N4 Y5ZrN6 ZrScN2

Computed at

2022-06-28 07:51:51.606196

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: agm004601992).

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 agm004601992
data_agm004601992
_cell_length_a     3.26519
_cell_length_b     6.53041
_cell_length_c     7.28921
_cell_angle_alpha  102.69120
_cell_angle_beta   102.94257
_cell_angle_gamma  90.00000
_cell_volume       147.58041
_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
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.83287 0.66494 0.66575 1.00000
  Zr2 Zr 0.16713 0.33506 0.33425 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.83258 0.16704 0.66515 1.00000
  Sc3 Sc 0.16742 0.83296 0.33485 1.00000
  N1 N 0.32833 0.91165 0.65666 1.00000
  N2 N 0.66739 0.58416 0.33478 1.00000
  N3 N 0.67167 0.08835 0.34334 1.00000
  N4 N 0.00185 0.26358 0.00371 1.00000
  N5 N 0.99815 0.73642 0.99629 1.00000
  N6 N 0.33261 0.41584 0.66522 1.00000
Get direct link