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CaZrU2N4

Alexandria ALEX

Alex-ID: agm020042323 · Space group: Imma (#74)

Basic Information

Formula
CaZrU2N4
Alex-ID
agm020042323
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
223.39
ų
Cell a
6.8195
Å
Cell b
6.8195
Å
Cell c
6.8195
Å
α angle
119.81
°
β angle
120.68
°
γ angle
89.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZrU2N4
Ca
2.00 · 12.5%
Zr
2.00 · 12.5%
U
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-1.5589
eV/atom
Corrected total energy
-154.8160
eV
Raw total energy
-154.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
16.5163
Total magnetisation
5.3582
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrUN2 ZrU3N4 Ca2UN3

Computed at

2024-06-27 07:50:58.016618

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: agm020042323).

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 agm020042323
data_agm020042323
_cell_length_a     6.81953
_cell_length_b     6.81953
_cell_length_c     6.81953
_cell_angle_alpha  119.81150
_cell_angle_beta   120.68426
_cell_angle_gamma  89.57287
_cell_volume       223.39495
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 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 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.50000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.50000 0.50000 1.00000
  N1 N 0.27265 0.75367 0.51898 1.00000
  N2 N 0.73469 0.75367 0.98102 1.00000
  N3 N 0.26531 0.24633 0.01898 1.00000
  N4 N 0.72735 0.24633 0.48102 1.00000
  N5 N 0.25515 0.24884 0.49369 1.00000
  N6 N 0.25515 0.76146 0.00631 1.00000
  N7 N 0.74485 0.23854 0.99369 1.00000
  N8 N 0.74485 0.75116 0.50631 1.00000
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