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UNb4In3N8

Alexandria ALEX

Alex-ID: agm050190987 · Space group: R-3m (#166)

Basic Information

Formula
UNb4In3N8
Alex-ID
agm050190987
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.92
ų
Cell a
7.0770
Å
Cell b
7.0770
Å
Cell c
7.0770
Å
α angle
52.74
°
β angle
52.74
°
γ angle
52.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNb4In3N8
U
1.00 · 6.3%
Nb
4.00 · 25.0%
In
3.00 · 18.8%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3932
eV/atom
Formation energy
-0.5988
eV/atom
Corrected total energy
-133.0761
eV
Raw total energy
-133.0761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7596
Total magnetisation
2.0810
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Nb5N6 UN2 In InN

Computed at

2024-10-22 18:18:01.578432

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: agm050190987).

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 agm050190987
data_agm050190987
_cell_length_a     7.07695
_cell_length_b     7.07695
_cell_length_c     7.07695
_cell_angle_alpha  52.73717
_cell_angle_beta   52.73717
_cell_angle_gamma  52.73717
_cell_volume       207.92442
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.00000 0.00000 1.00000
  Nb4 Nb 0.00000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  N1 N 0.26158 0.76731 0.26158 1.00000
  N2 N 0.76731 0.26158 0.26158 1.00000
  N3 N 0.22686 0.22686 0.22686 1.00000
  N4 N 0.26158 0.26158 0.76731 1.00000
  N5 N 0.73842 0.73842 0.23269 1.00000
  N6 N 0.77314 0.77314 0.77314 1.00000
  N7 N 0.23269 0.73842 0.73842 1.00000
  N8 N 0.73842 0.23269 0.73842 1.00000
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