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ZrU3(CrN2)4

Alexandria ALEX

Alex-ID: agm045504530 · Space group: R-3m (#166)

Basic Information

Formula
ZrU3(CrN2)4
Alex-ID
agm045504530
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.37
ų
Cell a
6.0991
Å
Cell b
6.0991
Å
Cell c
6.0991
Å
α angle
64.83
°
β angle
64.83
°
γ angle
64.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU3(CrN2)4
Zr
1.00 · 6.3%
U
3.00 · 18.8%
Cr
4.00 · 25.0%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1568
eV/atom
Formation energy
-1.1147
eV/atom
Corrected total energy
-162.3605
eV
Raw total energy
-162.3605
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5300
Total magnetisation
1.9417
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

U4N7 Cr2N ZrN Cr

Computed at

2024-08-15 00:30:33.075521

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: agm045504530).

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 agm045504530
data_agm045504530
_cell_length_a     6.09909
_cell_length_b     6.09909
_cell_length_c     6.09909
_cell_angle_alpha  64.82997
_cell_angle_beta   64.82997
_cell_angle_gamma  64.82997
_cell_volume       177.37338
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.50000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.00000 1.00000
  N1 N 0.74265 0.23412 0.74265 1.00000
  N2 N 0.74265 0.74265 0.23412 1.00000
  N3 N 0.76346 0.76346 0.76346 1.00000
  N4 N 0.23412 0.74265 0.74265 1.00000
  N5 N 0.76588 0.25735 0.25735 1.00000
  N6 N 0.23654 0.23654 0.23654 1.00000
  N7 N 0.25735 0.25735 0.76588 1.00000
  N8 N 0.25735 0.76588 0.25735 1.00000
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