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Ce2ZrUN4

Alexandria ALEX

Alex-ID: agm024640005 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Ce2ZrUN4
Alex-ID
agm024640005
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
231.35
ų
Cell a
6.8844
Å
Cell b
6.8844
Å
Cell c
6.8844
Å
α angle
120.36
°
β angle
119.26
°
γ angle
90.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZrUN4
Ce
4.00 · 25.0%
Zr
2.00 · 12.5%
U
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.7459
eV/atom
Corrected total energy
-154.9618
eV
Raw total energy
-154.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
15.2271
Total magnetisation
0.7480
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ce3ZrU2N6 Ce3Zr2UN6

Computed at

2024-12-11 03:41:56

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: agm024640005).

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 agm024640005
data_agm024640005
_cell_length_a     6.88443
_cell_length_b     6.88443
_cell_length_c     6.88443
_cell_angle_alpha  120.36075
_cell_angle_beta   119.26032
_cell_angle_gamma  90.33111
_cell_volume       231.35212
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ce4 Ce 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  N1 N 0.78075 0.76115 0.01960 1.00000
  N2 N 0.24155 0.76115 0.48040 1.00000
  N3 N 0.75845 0.23885 0.51960 1.00000
  N4 N 0.21925 0.23885 0.98040 1.00000
  N5 N 0.23814 0.75815 0.02001 1.00000
  N6 N 0.23814 0.21813 0.47999 1.00000
  N7 N 0.76186 0.78187 0.52001 1.00000
  N8 N 0.76186 0.24185 0.97999 1.00000
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