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NaZr2(CrN2)3

Alexandria ALEX

Alex-ID: agm048313186 · Space group: C2/m (#12)

Basic Information

Formula
NaZr2(CrN2)3
Alex-ID
agm048313186
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.42
ų
Cell a
6.8428
Å
Cell b
6.8428
Å
Cell c
6.1463
Å
α angle
78.37
°
β angle
78.37
°
γ angle
26.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaZr2(CrN2)3
Na
1.00 · 8.3%
Zr
2.00 · 16.7%
Cr
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1162
eV/atom
Formation energy
-0.9757
eV/atom
Corrected total energy
-106.7083
eV
Raw total energy
-106.7083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
5.7738
Total magnetisation
7.6602
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaZr2N3 CrN

Computed at

2024-08-08 02:21:00.128043

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: agm048313186).

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 agm048313186
data_agm048313186
_cell_length_a     6.84284
_cell_length_b     6.84284
_cell_length_c     6.14629
_cell_angle_alpha  78.37019
_cell_angle_beta   78.37019
_cell_angle_gamma  26.45218
_cell_volume       125.42037
_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
  Zr1 Zr 0.83986 0.83986 0.32052 1.00000
  Zr2 Zr 0.16014 0.16014 0.67948 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.83723 0.83723 0.83250 1.00000
  Cr3 Cr 0.16277 0.16277 0.16750 1.00000
  N1 N 0.32514 0.32514 0.06952 1.00000
  N2 N 0.66263 0.66263 0.41015 1.00000
  N3 N 0.67486 0.67486 0.93048 1.00000
  N4 N 0.99453 0.99453 0.72199 1.00000
  N5 N 0.00547 0.00547 0.27801 1.00000
  N6 N 0.33737 0.33737 0.58985 1.00000
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