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U2Pa(NbN2)3

Alexandria ALEX

Alex-ID: agm043100463 · Space group: C2/m (#12)

Basic Information

Formula
U2Pa(NbN2)3
Alex-ID
agm043100463
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.35
ų
Cell a
5.7795
Å
Cell b
5.7795
Å
Cell c
5.6095
Å
α angle
80.13
°
β angle
80.13
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Pa(NbN2)3
U
2.00 · 16.7%
Pa
1.00 · 8.3%
Nb
3.00 · 25.0%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
-1.4383
eV/atom
Corrected total energy
-127.2591
eV
Raw total energy
-127.2591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
12.3150
Total magnetisation
2.7547
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

PaNbN2 UNbN2

Computed at

2024-08-14 20:53:49.067442

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: agm043100463).

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 agm043100463
data_agm043100463
_cell_length_a     5.77949
_cell_length_b     5.77949
_cell_length_c     5.60954
_cell_angle_alpha  80.12650
_cell_angle_beta   80.12650
_cell_angle_gamma  120.04157
_cell_volume       152.35208
_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
  U1 U 0.66698 0.33302 0.50000 1.00000
  U2 U 0.33302 0.66698 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.83305 0.16695 0.00000 1.00000
  Nb2 Nb 0.16695 0.83305 0.00000 1.00000
  Nb3 Nb 0.50000 0.50000 0.00000 1.00000
  N1 N 0.57493 0.91036 0.76777 1.00000
  N2 N 0.75299 0.75299 0.23350 1.00000
  N3 N 0.42507 0.08964 0.23223 1.00000
  N4 N 0.91036 0.57493 0.76777 1.00000
  N5 N 0.24701 0.24701 0.76650 1.00000
  N6 N 0.08964 0.42507 0.23223 1.00000
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