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NaTa4Si3N8

Alexandria ALEX

Alex-ID: agm044692717 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaTa4Si3N8
Alex-ID
agm044692717
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
153.64
ų
Cell a
6.2899
Å
Cell b
6.2899
Å
Cell c
6.2899
Å
α angle
54.56
°
β angle
54.56
°
γ angle
54.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTa4Si3N8
Na
1.00 · 6.3%
Ta
4.00 · 25.0%
Si
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5996
eV/atom
Formation energy
-0.6921
eV/atom
Corrected total energy
-139.6919
eV
Raw total energy
-139.6919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaSi2N3 TaN Ta5Si3 Si3N4

Computed at

2024-10-22 17:50:09.132363

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: agm044692717).

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 agm044692717
data_agm044692717
_cell_length_a     6.28994
_cell_length_b     6.28994
_cell_length_c     6.28994
_cell_angle_alpha  54.55713
_cell_angle_beta   54.55713
_cell_angle_gamma  54.55713
_cell_volume       153.64078
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.00000 1.00000
  Ta3 Ta 0.50000 0.00000 0.50000 1.00000
  Ta4 Ta 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.00000 0.50000 1.00000
  N1 N 0.79012 0.24811 0.24811 1.00000
  N2 N 0.24811 0.79012 0.24811 1.00000
  N3 N 0.23196 0.23196 0.23196 1.00000
  N4 N 0.24811 0.24811 0.79012 1.00000
  N5 N 0.75189 0.75189 0.20988 1.00000
  N6 N 0.76804 0.76804 0.76804 1.00000
  N7 N 0.75189 0.20988 0.75189 1.00000
  N8 N 0.20988 0.75189 0.75189 1.00000
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