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CeZr2N3

Alexandria ALEX

Alex-ID: agm020029536 · Space group: C2/m (#12)

Basic Information

Formula
CeZr2N3
Alex-ID
agm020029536
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
161.11
ų
Cell a
5.8037
Å
Cell b
5.8037
Å
Cell c
5.8498
Å
α angle
80.51
°
β angle
99.49
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZr2N3
Ce
2.00 · 16.7%
Zr
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.8331
eV/atom
Corrected total energy
-115.7728
eV
Raw total energy
-115.7728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0311
eV
DOS at Fermi level
5.2317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_926_spg191

Decomposition

CeZr4N5 CeZrN2

Computed at

2025-04-15 07:34:51

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: agm020029536).

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 agm020029536
data_agm020029536
_cell_length_a     5.80374
_cell_length_b     5.80374
_cell_length_c     5.84983
_cell_angle_alpha  80.50923
_cell_angle_beta   99.49077
_cell_angle_gamma  60.00604
_cell_volume       161.10873
_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
  Ce1 Ce 0.66627 0.66627 0.50000 1.00000
  Ce2 Ce 0.33373 0.33373 0.50000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.83620 0.83620 0.00000 1.00000
  Zr4 Zr 0.16380 0.16380 0.00000 1.00000
  N1 N 0.76538 0.23462 0.76823 1.00000
  N2 N 0.23462 0.76538 0.23177 1.00000
  N3 N 0.08770 0.58824 0.76485 1.00000
  N4 N 0.41176 0.91230 0.76485 1.00000
  N5 N 0.58824 0.08770 0.23515 1.00000
  N6 N 0.91230 0.41176 0.23515 1.00000
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