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NaEr2Zr3N6

Alexandria ALEX

Alex-ID: agm034750204 · Space group: C2/m (#12)

Basic Information

Formula
NaEr2Zr3N6
Alex-ID
agm034750204
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.56
ų
Cell a
7.4315
Å
Cell b
7.4315
Å
Cell c
6.7358
Å
α angle
75.87
°
β angle
104.13
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaEr2Zr3N6
Na
1.00 · 8.3%
Er
2.00 · 16.7%
Zr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-1.7296
eV/atom
Corrected total energy
-104.5590
eV
Raw total energy
-104.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

NaEr2Zr3N6

Computed at

2025-02-28 07:14:24

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: agm034750204).

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 agm034750204
data_agm034750204
_cell_length_a     7.43145
_cell_length_b     7.43145
_cell_length_c     6.73578
_cell_angle_alpha  75.86711
_cell_angle_beta   104.13289
_cell_angle_gamma  154.23228
_cell_volume       156.55923
_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 0.00000 1.00000
  Er1 Er 0.16345 0.83655 0.32512 1.00000
  Er2 Er 0.83655 0.16345 0.67488 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.16237 0.83763 0.83566 1.00000
  Zr3 Zr 0.83763 0.16237 0.16434 1.00000
  N1 N 0.67421 0.32579 0.07702 1.00000
  N2 N 0.33582 0.66418 0.41073 1.00000
  N3 N 0.32579 0.67421 0.92298 1.00000
  N4 N 0.00535 0.99465 0.72518 1.00000
  N5 N 0.99465 0.00535 0.27482 1.00000
  N6 N 0.66418 0.33582 0.58927 1.00000
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