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La3CeZr4N8

Alexandria ALEX

Alex-ID: agm045016904 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
La3CeZr4N8
Alex-ID
agm045016904
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
233.37
ų
Cell a
7.0277
Å
Cell b
7.0277
Å
Cell c
7.0277
Å
α angle
57.86
°
β angle
57.86
°
γ angle
57.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3CeZr4N8
La
3.00 · 18.8%
Ce
1.00 · 6.3%
Zr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-1.7386
eV/atom
Corrected total energy
-146.3455
eV
Raw total energy
-146.3455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4118
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

LaZrN2 CeZrN2

Computed at

2024-12-08 19:30:49

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: agm045016904).

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 agm045016904
data_agm045016904
_cell_length_a     7.02769
_cell_length_b     7.02769
_cell_length_c     7.02769
_cell_angle_alpha  57.85916
_cell_angle_beta   57.85916
_cell_angle_gamma  57.85916
_cell_volume       233.36593
_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
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 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 0.75886 0.26793 0.75886 1.00000
  N2 N 0.75886 0.75886 0.26793 1.00000
  N3 N 0.73625 0.73625 0.73625 1.00000
  N4 N 0.26793 0.75886 0.75886 1.00000
  N5 N 0.73207 0.24114 0.24114 1.00000
  N6 N 0.26375 0.26375 0.26375 1.00000
  N7 N 0.24114 0.24114 0.73207 1.00000
  N8 N 0.24114 0.73207 0.24114 1.00000
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