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NaSrUN3

Alexandria ALEX

Alex-ID: agm024453882 · Space group: P2_1/m (#11)

Basic Information

Formula
NaSrUN3
Alex-ID
agm024453882
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
200.55
ų
Cell a
3.6214
Å
Cell b
6.4243
Å
Cell c
8.6255
Å
α angle
87.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSrUN3
Na
2.00 · 16.7%
Sr
2.00 · 16.7%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-1.1682
eV/atom
Corrected total energy
-90.3269
eV
Raw total energy
-90.3269
eV

Electronic Structure

Indirect band gap
0.8128
eV
Direct band gap
0.8896
eV
DOS at Fermi level
-0.0408
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_74_spg11

Decomposition

Na4SrU3N8 Sr3UN4

Computed at

2024-11-08 01:28:34.040645

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: agm024453882).

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 agm024453882
data_agm024453882
_cell_length_a     3.62138
_cell_length_b     6.42430
_cell_length_c     8.62551
_cell_angle_alpha  87.99404
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.54797
_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
  Na1 Na 0.75000 0.28771 0.01876 1.00000
  Na2 Na 0.25000 0.71229 0.98124 1.00000
  Sr1 Sr 0.75000 0.93289 0.31845 1.00000
  Sr2 Sr 0.25000 0.06711 0.68155 1.00000
  U1 U 0.75000 0.56492 0.66967 1.00000
  U2 U 0.25000 0.43508 0.33033 1.00000
  N1 N 0.25000 0.43240 0.78555 1.00000
  N2 N 0.75000 0.56760 0.21445 1.00000
  N3 N 0.75000 0.82829 0.78601 1.00000
  N4 N 0.25000 0.17171 0.21399 1.00000
  N5 N 0.25000 0.68238 0.50251 1.00000
  N6 N 0.75000 0.31762 0.49749 1.00000
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