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Ba3U3N8

Alexandria ALEX

Alex-ID: agm041444729 · Space group: R-3m (#166)

Basic Information

Formula
Ba3U3N8
Alex-ID
agm041444729
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
275.91
ų
Cell a
7.5410
Å
Cell b
7.5410
Å
Cell c
7.5410
Å
α angle
56.11
°
β angle
56.11
°
γ angle
56.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3U3N8
Ba
3.00 · 21.4%
U
3.00 · 21.4%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3675
eV/atom
Corrected total energy
-122.3982
eV
Raw total energy
-122.3982
eV

Electronic Structure

Indirect band gap
1.1569
eV
Direct band gap
1.1569
eV
DOS at Fermi level
-0.0054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Ba3U3N8

Computed at

2025-01-05 20:30:30

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: agm041444729).

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 agm041444729
data_agm041444729
_cell_length_a     7.54098
_cell_length_b     7.54098
_cell_length_c     7.54098
_cell_angle_alpha  56.10887
_cell_angle_beta   56.10887
_cell_angle_gamma  56.10887
_cell_volume       275.90562
_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
  Ba1 Ba 0.61432 0.61432 0.61432 1.00000
  Ba2 Ba 0.38568 0.38568 0.38568 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  N1 N 0.22404 0.22404 0.22404 1.00000
  N2 N 0.77596 0.77596 0.77596 1.00000
  N3 N 0.25245 0.83206 0.25245 1.00000
  N4 N 0.83206 0.25245 0.25245 1.00000
  N5 N 0.25245 0.25245 0.83206 1.00000
  N6 N 0.74755 0.74755 0.16794 1.00000
  N7 N 0.16794 0.74755 0.74755 1.00000
  N8 N 0.74755 0.16794 0.74755 1.00000
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