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NaY2Zr3N6

Alexandria ALEX

Alex-ID: agm048431985 · Space group: C2/m (#12)

Basic Information

Formula
NaY2Zr3N6
Alex-ID
agm048431985
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.10
ų
Cell a
5.7492
Å
Cell b
5.7492
Å
Cell c
5.8752
Å
α angle
80.60
°
β angle
99.40
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY2Zr3N6
Na
1.00 · 8.3%
Y
2.00 · 16.7%
Zr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7042
eV/atom
Corrected total energy
-108.0535
eV
Raw total energy
-108.0535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaY2Zr3N6

Computed at

2025-01-18 15:18:46

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: agm048431985).

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 agm048431985
data_agm048431985
_cell_length_a     5.74922
_cell_length_b     5.74922
_cell_length_c     5.87524
_cell_angle_alpha  80.59659
_cell_angle_beta   99.40341
_cell_angle_gamma  60.08239
_cell_volume       159.10299
_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
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33266 0.33266 0.50000 1.00000
  Y2 Y 0.66734 0.66734 0.50000 1.00000
  Zr1 Zr 0.16450 0.16450 0.00000 1.00000
  Zr2 Zr 0.83550 0.83550 0.00000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  N1 N 0.43606 0.90814 0.77513 1.00000
  N2 N 0.25204 0.74796 0.22374 1.00000
  N3 N 0.56394 0.09186 0.22487 1.00000
  N4 N 0.09186 0.56394 0.77513 1.00000
  N5 N 0.74796 0.25204 0.77626 1.00000
  N6 N 0.90814 0.43606 0.22487 1.00000
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