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HEAS Data Platform · Materials Science Database

ZrU2VN4

Alexandria ALEX

Alex-ID: agm018907855 · Space group: Imma (#74)

Basic Information

Formula
ZrU2VN4
Alex-ID
agm018907855
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
199.03
ų
Cell a
6.5476
Å
Cell b
6.5476
Å
Cell c
6.5476
Å
α angle
120.64
°
β angle
118.96
°
γ angle
90.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrU2VN4
Zr
2.00 · 12.5%
U
4.00 · 25.0%
V
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1412
eV/atom
Formation energy
-1.4790
eV/atom
Corrected total energy
-167.7707
eV
Raw total energy
-167.7707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
16.7184
Total magnetisation
3.5195
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

ZrUN2 UVN2

Computed at

2024-06-27 09:50:42.277538

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: agm018907855).

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 agm018907855
data_agm018907855
_cell_length_a     6.54758
_cell_length_b     6.54758
_cell_length_c     6.54758
_cell_angle_alpha  120.63896
_cell_angle_beta   118.95950
_cell_angle_gamma  90.35422
_cell_volume       199.02961
_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 0.50000 0.50000 0.50000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.00000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  N1 N 0.25227 0.73077 0.97850 1.00000
  N2 N 0.25227 0.27377 0.52150 1.00000
  N3 N 0.74773 0.72623 0.47850 1.00000
  N4 N 0.74773 0.26923 0.02150 1.00000
  N5 N 0.24592 0.73813 0.50779 1.00000
  N6 N 0.73035 0.73813 0.99221 1.00000
  N7 N 0.26965 0.26187 0.00779 1.00000
  N8 N 0.75408 0.26187 0.49221 1.00000
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