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U4Nb3AlN8

Alexandria ALEX

Alex-ID: agm047251107 · Space group: R-3m (#166)

Basic Information

Formula
U4Nb3AlN8
Alex-ID
agm047251107
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
196.54
ų
Cell a
6.4876
Å
Cell b
6.4876
Å
Cell c
6.4876
Å
α angle
60.80
°
β angle
60.80
°
γ angle
60.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U4Nb3AlN8
U
4.00 · 25.0%
Nb
3.00 · 18.8%
Al
1.00 · 6.3%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1682
eV/atom
Formation energy
-1.3384
eV/atom
Corrected total energy
-164.1409
eV
Raw total energy
-164.1409
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1552
Total magnetisation
4.8932
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

UNbN2 UN AlN

Computed at

2024-08-14 23:33:18.928406

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: agm047251107).

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 agm047251107
data_agm047251107
_cell_length_a     6.48758
_cell_length_b     6.48758
_cell_length_c     6.48758
_cell_angle_alpha  60.79574
_cell_angle_beta   60.79574
_cell_angle_gamma  60.79574
_cell_volume       196.54385
_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 0.50000 0.50000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.50000 0.00000 0.50000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  N1 N 0.23013 0.23013 0.76041 1.00000
  N2 N 0.23013 0.76041 0.23013 1.00000
  N3 N 0.25594 0.25594 0.25594 1.00000
  N4 N 0.76041 0.23013 0.23013 1.00000
  N5 N 0.23959 0.76987 0.76987 1.00000
  N6 N 0.74406 0.74406 0.74406 1.00000
  N7 N 0.76987 0.23959 0.76987 1.00000
  N8 N 0.76987 0.76987 0.23959 1.00000
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