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CeZrU2N4

Alexandria ALEX

Alex-ID: agm011712972 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CeZrU2N4
Alex-ID
agm011712972
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
227.17
ų
Cell a
6.8483
Å
Cell b
6.8483
Å
Cell c
6.8483
Å
α angle
119.64
°
β angle
120.31
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrU2N4
Ce
2.00 · 12.5%
Zr
2.00 · 12.5%
U
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
-1.6576
eV/atom
Corrected total energy
-164.2586
eV
Raw total energy
-164.2586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
17.6841
Total magnetisation
4.4462
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

CeZrU2N4

Computed at

2024-06-27 10:12:15.872541

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: agm011712972).

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 agm011712972
data_agm011712972
_cell_length_a     6.84829
_cell_length_b     6.84829
_cell_length_c     6.84829
_cell_angle_alpha  119.64390
_cell_angle_beta   120.31218
_cell_angle_gamma  90.03902
_cell_volume       227.17342
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.00000 0.50000 0.00000 1.00000
  N1 N 0.75845 0.24959 0.99113 1.00000
  N2 N 0.75845 0.76732 0.50887 1.00000
  N3 N 0.24155 0.23268 0.49113 1.00000
  N4 N 0.24155 0.75041 0.00887 1.00000
  N5 N 0.77406 0.75671 0.01734 1.00000
  N6 N 0.23937 0.75671 0.48266 1.00000
  N7 N 0.76063 0.24329 0.51734 1.00000
  N8 N 0.22594 0.24329 0.98266 1.00000
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