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BaSr2U3N8

Alexandria ALEX

Alex-ID: agm040054835 · Space group: R3m (#160)

Basic Information

Formula
BaSr2U3N8
Alex-ID
agm040054835
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
258.45
ų
Cell a
7.2437
Å
Cell b
7.2437
Å
Cell c
7.2437
Å
α angle
58.32
°
β angle
58.32
°
γ angle
58.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr2U3N8
Ba
1.00 · 7.1%
Sr
2.00 · 14.3%
U
3.00 · 21.4%
N
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4368
eV/atom
Corrected total energy
-122.9018
eV
Raw total energy
-122.9018
eV

Electronic Structure

Indirect band gap
1.2688
eV
Direct band gap
1.2812
eV
DOS at Fermi level
-0.0029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_186_spg160

Decomposition

BaSr2U3N8

Computed at

2024-12-05 13:15:08

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: agm040054835).

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 agm040054835
data_agm040054835
_cell_length_a     7.24374
_cell_length_b     7.24374
_cell_length_c     7.24374
_cell_angle_alpha  58.32324
_cell_angle_beta   58.32324
_cell_angle_gamma  58.32324
_cell_volume       258.44608
_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 0.12107 0.12107 0.12107 1.00000
  Sr1 Sr 0.88956 0.88956 0.88956 1.00000
  Sr2 Sr 0.50273 0.50273 0.50273 1.00000
  U1 U 0.50203 0.50203 0.00298 1.00000
  U2 U 0.00298 0.50203 0.50203 1.00000
  U3 U 0.50203 0.00298 0.50203 1.00000
  N1 N 0.72985 0.72985 0.72985 1.00000
  N2 N 0.27697 0.27697 0.27697 1.00000
  N3 N 0.75253 0.32614 0.75253 1.00000
  N4 N 0.32614 0.75253 0.75253 1.00000
  N5 N 0.75253 0.75253 0.32614 1.00000
  N6 N 0.25565 0.25565 0.67049 1.00000
  N7 N 0.67049 0.25565 0.25565 1.00000
  N8 N 0.25565 0.67049 0.25565 1.00000
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