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NdU2N3

Alexandria ALEX

Alex-ID: agm003433103 · Space group: Cmcm (#63)

Basic Information

Formula
NdU2N3
Alex-ID
agm003433103
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
233.20
ų
Cell a
5.3704
Å
Cell b
6.6052
Å
Cell c
6.6052
Å
α angle
84.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdU2N3
Nd
2.00 · 16.7%
U
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.9034
eV/atom
Formation energy
-0.6562
eV/atom
Corrected total energy
-110.2870
eV
Raw total energy
-110.2870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.5254
Total magnetisation
5.2495
μB

Additional Information

Prototype ID

AB2C3_1457_spg63

Decomposition

Nd2UN3 UN

Computed at

2022-02-13 19:34:25.061217

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: agm003433103).

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 agm003433103
data_agm003433103
_cell_length_a     5.37035
_cell_length_b     6.60519
_cell_length_c     6.60519
_cell_angle_alpha  84.45325
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.20356
_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
  Nd1 Nd 0.25000 0.36894 0.63106 1.00000
  Nd2 Nd 0.75000 0.63106 0.36894 1.00000
  U1 U 0.00000 0.17686 0.17686 1.00000
  U2 U 0.50000 0.17686 0.17686 1.00000
  U3 U 0.00000 0.82314 0.82314 1.00000
  U4 U 0.50000 0.82314 0.82314 1.00000
  N1 N 0.75000 0.08077 0.91923 1.00000
  N2 N 0.75000 0.26989 0.41235 1.00000
  N3 N 0.25000 0.41235 0.26989 1.00000
  N4 N 0.75000 0.58765 0.73011 1.00000
  N5 N 0.25000 0.73011 0.58765 1.00000
  N6 N 0.25000 0.91923 0.08077 1.00000
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