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Sr2UVN5

Alexandria ALEX

Alex-ID: agm005164096 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sr2UVN5
Alex-ID
agm005164096
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
270.45
ų
Cell a
3.4438
Å
Cell b
7.2980
Å
Cell c
11.0733
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UVN5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
V
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-1.3358
eV/atom
Corrected total energy
-151.1409
eV
Raw total energy
-151.1409
eV

Electronic Structure

Indirect band gap
1.3409
eV
Direct band gap
1.3752
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

UN2 Sr2VN3

Computed at

2023-01-17 01:37:54.852785

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: agm005164096).

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 agm005164096
data_agm005164096
_cell_length_a     3.44380
_cell_length_b     7.29805
_cell_length_c     11.07331
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.64702
_cell_volume       270.44844
_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 0.86520 0.73040 0.79507 1.00000
  Sr2 Sr 0.10538 0.21077 0.69841 1.00000
  Sr3 Sr 0.13480 0.26960 0.29507 1.00000
  Sr4 Sr 0.89462 0.78923 0.19841 1.00000
  U1 U 0.78815 0.57631 0.50999 1.00000
  U2 U 0.21185 0.42369 0.00999 1.00000
  V1 V 0.50173 0.00345 0.96411 1.00000
  V2 V 0.49827 0.99655 0.46411 1.00000
  N1 N 0.37542 0.75085 0.00318 1.00000
  N2 N 0.70265 0.40529 0.89499 1.00000
  N3 N 0.49857 0.99714 0.80893 1.00000
  N4 N 0.28346 0.56692 0.62881 1.00000
  N5 N 0.95152 0.90305 0.52047 1.00000
  N6 N 0.62458 0.24915 0.50318 1.00000
  N7 N 0.29735 0.59471 0.39499 1.00000
  N8 N 0.50143 0.00286 0.30893 1.00000
  N9 N 0.71654 0.43308 0.12881 1.00000
  N10 N 0.04848 0.09695 0.02047 1.00000
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