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NaNd3Zr4N8

Alexandria ALEX

Alex-ID: agm044086282 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaNd3Zr4N8
Alex-ID
agm044086282
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
225.17
ų
Cell a
6.9301
Å
Cell b
6.9301
Å
Cell c
6.9301
Å
α angle
58.11
°
β angle
58.11
°
γ angle
58.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd3Zr4N8
Na
1.00 · 6.3%
Nd
3.00 · 18.8%
Zr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6249
eV/atom
Corrected total energy
-139.4468
eV
Raw total energy
-139.4468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
1.5258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

NaNd3Zr4N8

Computed at

2025-01-15 05:22:19

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: agm044086282).

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 agm044086282
data_agm044086282
_cell_length_a     6.93007
_cell_length_b     6.93007
_cell_length_c     6.93007
_cell_angle_alpha  58.11411
_cell_angle_beta   58.11411
_cell_angle_gamma  58.11411
_cell_volume       225.16622
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.50000 0.50000 0.00000 1.00000
  Zr4 Zr 0.50000 0.00000 0.50000 1.00000
  N1 N 0.76440 0.25832 0.76440 1.00000
  N2 N 0.76440 0.76440 0.25832 1.00000
  N3 N 0.73917 0.73917 0.73917 1.00000
  N4 N 0.25832 0.76440 0.76440 1.00000
  N5 N 0.74168 0.23560 0.23560 1.00000
  N6 N 0.26083 0.26083 0.26083 1.00000
  N7 N 0.23560 0.23560 0.74168 1.00000
  N8 N 0.23560 0.74168 0.23560 1.00000
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