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Dy2U(NbN2)3

Alexandria ALEX

Alex-ID: agm034237750 · Space group: C2/m (#12)

Basic Information

Formula
Dy2U(NbN2)3
Alex-ID
agm034237750
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.79
ų
Cell a
7.3056
Å
Cell b
7.3056
Å
Cell c
6.5889
Å
α angle
77.56
°
β angle
77.56
°
γ angle
25.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2U(NbN2)3
Dy
2.00 · 16.7%
U
1.00 · 8.3%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-1.5051
eV/atom
Corrected total energy
-116.4808
eV
Raw total energy
-116.4808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.9156
Total magnetisation
0.9860
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

DyNbN2 UNbN2

Computed at

2024-10-15 02:54:23.083565

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: agm034237750).

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 agm034237750
data_agm034237750
_cell_length_a     7.30560
_cell_length_b     7.30560
_cell_length_c     6.58886
_cell_angle_alpha  77.55843
_cell_angle_beta   77.55843
_cell_angle_gamma  25.89795
_cell_volume       149.79393
_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
  Dy1 Dy 0.83216 0.83216 0.33918 1.00000
  Dy2 Dy 0.16784 0.16784 0.66082 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.82963 0.82963 0.84144 1.00000
  Nb3 Nb 0.17037 0.17037 0.15856 1.00000
  N1 N 0.33180 0.33180 0.07548 1.00000
  N2 N 0.66258 0.66258 0.40130 1.00000
  N3 N 0.66820 0.66820 0.92452 1.00000
  N4 N 0.99532 0.99532 0.74183 1.00000
  N5 N 0.00468 0.00468 0.25817 1.00000
  N6 N 0.33742 0.33742 0.59870 1.00000
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