Navigation

HEAS Data Platform · Materials Science Database

Na3YN6

Alexandria ALEX

Alex-ID: agm005229776 · Space group: Fddd (#70)

Basic Information

Formula
Na3YN6
Alex-ID
agm005229776
Elements
3
Sites
20
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
406.43
ų
Cell a
12.1857
Å
Cell b
11.6498
Å
Cell c
6.2334
Å
α angle
79.65
°
β angle
70.13
°
γ angle
30.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3YN6
Na
6.00 · 30.0%
Y
2.00 · 10.0%
N
12.00 · 60.0%

Energy & Stability

Energy above hull
1.9715
eV/atom
Formation energy
1.3372
eV/atom
Corrected total energy
-89.5267
eV
Raw total energy
-89.5267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.1210
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

AB3C6_177_spg70

Decomposition

YN Na NaN3

Computed at

2023-05-08 06:49:38.584497

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: agm005229776).

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 agm005229776
data_agm005229776
_cell_length_a     12.18575
_cell_length_b     11.64982
_cell_length_c     6.23336
_cell_angle_alpha  79.65499
_cell_angle_beta   70.13217
_cell_angle_gamma  30.21284
_cell_volume       406.43309
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.75000 1.00000
  Na3 Na 0.16339 0.16339 0.83661 1.00000
  Na4 Na 0.83661 0.83661 0.16339 1.00000
  Na5 Na 0.08661 0.08661 0.41339 1.00000
  Na6 Na 0.41339 0.41339 0.08661 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.25000 0.25000 0.25000 1.00000
  N1 N 0.23347 0.76653 0.23347 1.00000
  N2 N 0.76653 0.23347 0.76653 1.00000
  N3 N 0.01653 0.48347 0.01653 1.00000
  N4 N 0.48347 0.01653 0.48347 1.00000
  N5 N 0.16646 0.68677 0.86795 1.00000
  N6 N 0.27882 0.86795 0.68677 1.00000
  N7 N 0.86795 0.27882 0.16646 1.00000
  N8 N 0.68677 0.16646 0.27882 1.00000
  N9 N 0.08354 0.56323 0.38205 1.00000
  N10 N 0.97118 0.38205 0.56323 1.00000
  N11 N 0.38205 0.97118 0.08354 1.00000
  N12 N 0.56323 0.08354 0.97118 1.00000
Get direct link