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Sc2U(NbN2)3

Alexandria ALEX

Alex-ID: agm034441043 · Space group: C2/m (#12)

Basic Information

Formula
Sc2U(NbN2)3
Alex-ID
agm034441043
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.46
ų
Cell a
7.1361
Å
Cell b
7.1361
Å
Cell c
6.4543
Å
α angle
77.19
°
β angle
77.19
°
γ angle
25.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2U(NbN2)3
Sc
2.00 · 16.7%
U
1.00 · 8.3%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.6050
eV/atom
Corrected total energy
-121.1352
eV
Raw total energy
-121.1352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
5.9887
Total magnetisation
0.7867
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

ScNbN2 UNbN2

Computed at

2024-10-22 15:28:42.259445

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: agm034441043).

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 agm034441043
data_agm034441043
_cell_length_a     7.13610
_cell_length_b     7.13610
_cell_length_c     6.45433
_cell_angle_alpha  77.19174
_cell_angle_beta   77.19174
_cell_angle_gamma  25.83178
_cell_volume       139.46218
_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
  Sc1 Sc 0.17060 0.17060 0.65676 1.00000
  Sc2 Sc 0.82940 0.82940 0.34324 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.17111 0.17111 0.16339 1.00000
  Nb3 Nb 0.82889 0.82889 0.83661 1.00000
  N1 N 0.66806 0.66806 0.91081 1.00000
  N2 N 0.33249 0.33249 0.58486 1.00000
  N3 N 0.33194 0.33194 0.08919 1.00000
  N4 N 0.99862 0.99862 0.26172 1.00000
  N5 N 0.00138 0.00138 0.73828 1.00000
  N6 N 0.66751 0.66751 0.41514 1.00000
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