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NaCeZr2N4

Alexandria ALEX

Alex-ID: agm033816536 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
NaCeZr2N4
Alex-ID
agm033816536
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
108.06
ų
Cell a
5.6891
Å
Cell b
3.3395
Å
Cell c
5.9605
Å
α angle
90.00
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCeZr2N4
Na
1.00 · 12.5%
Ce
1.00 · 12.5%
Zr
2.00 · 25.0%
N
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-1.5339
eV/atom
Corrected total energy
-68.4305
eV
Raw total energy
-68.4305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
3.6313
Total magnetisation
0.1580
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeZrN2 Na2CeZr3N6

Computed at

2025-07-01 05:36:24

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: agm033816536).

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 agm033816536
data_agm033816536
_cell_length_a     5.68915
_cell_length_b     3.33946
_cell_length_c     5.96046
_cell_angle_alpha  90.00000
_cell_angle_beta   107.40024
_cell_angle_gamma  90.00000
_cell_volume       108.05891
_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 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  N1 N 0.24579 0.50000 0.72291 1.00000
  N2 N 0.75421 0.50000 0.27709 1.00000
  N3 N 0.27544 0.00000 0.28563 1.00000
  N4 N 0.72456 0.00000 0.71437 1.00000
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