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Sr3U4N9

Alexandria ALEX

Alex-ID: agm005581093 · Space group: R32 (#155)

Basic Information

Formula
Sr3U4N9
Alex-ID
agm005581093
Elements
3
Sites
16
Space group
R32 (#155)
Crystal system
trigonal
Volume
264.95
ų
Cell a
6.0408
Å
Cell b
6.0408
Å
Cell c
9.0802
Å
α angle
70.57
°
β angle
70.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3U4N9
Sr
3.00 · 18.8%
U
4.00 · 25.0%
N
9.00 · 56.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
-1.4444
eV/atom
Corrected total energy
-144.9040
eV
Raw total energy
-144.9039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
8.2395
Total magnetisation
2.4356
μB

Additional Information

Prototype ID

A3B4C9_12_spg146

Decomposition

Sr3U3N8 Sr2UN3 U4N7

Computed at

2023-06-08 16:01:09.176080

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: agm005581093).

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 agm005581093
data_agm005581093
_cell_length_a     6.04083
_cell_length_b     6.04083
_cell_length_c     9.08022
_cell_angle_alpha  70.57112
_cell_angle_beta   70.57111
_cell_angle_gamma  60.00000
_cell_volume       264.94746
_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
  Sr1 Sr 0.99862 0.99862 0.00414 1.00000
  Sr2 Sr 0.83563 0.83563 0.49312 1.00000
  Sr3 Sr 0.41733 0.41733 0.74801 1.00000
  U1 U 0.57225 0.57225 0.28324 1.00000
  U2 U 0.13362 0.13362 0.59914 1.00000
  U3 U 0.26198 0.26198 0.21407 1.00000
  U4 U 0.70059 0.70059 0.89824 1.00000
  N1 N 0.95217 0.43651 0.07838 1.00000
  N2 N 0.53294 0.95217 0.07838 1.00000
  N3 N 0.43651 0.53294 0.07838 1.00000
  N4 N 0.88183 0.30168 0.41915 1.00000
  N5 N 0.39734 0.88183 0.41915 1.00000
  N6 N 0.30168 0.39734 0.41915 1.00000
  N7 N 0.86270 0.41714 0.74868 1.00000
  N8 N 0.41714 0.97147 0.74868 1.00000
  N9 N 0.97147 0.86270 0.74868 1.00000
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