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SrUVN3

Alexandria ALEX

Alex-ID: agm050879978 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
SrUVN3
Alex-ID
agm050879978
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
159.30
ų
Cell a
3.3828
Å
Cell b
5.6125
Å
Cell c
8.3910
Å
α angle
89.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrUVN3
Sr
2.00 · 16.7%
U
2.00 · 16.7%
V
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2159
eV/atom
Formation energy
-1.1954
eV/atom
Corrected total energy
-106.2528
eV
Raw total energy
-106.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6095
Total magnetisation
0.5193
μB

Additional Information

Prototype ID

ABCD3_414_spg11

Decomposition

Sr2UN3 UVN2 Sr2VN3

Computed at

2024-10-14 20:40:12.568786

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: agm050879978).

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 agm050879978
data_agm050879978
_cell_length_a     3.38282
_cell_length_b     5.61253
_cell_length_c     8.39098
_cell_angle_alpha  89.40101
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       159.30387
_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 0.25000 0.23693 0.00862 1.00000
  Sr2 Sr 0.75000 0.76307 0.99138 1.00000
  U1 U 0.75000 0.41680 0.64987 1.00000
  U2 U 0.25000 0.58320 0.35013 1.00000
  V1 V 0.25000 0.92153 0.63405 1.00000
  V2 V 0.75000 0.07847 0.36595 1.00000
  N1 N 0.25000 0.58956 0.79026 1.00000
  N2 N 0.75000 0.09153 0.78082 1.00000
  N3 N 0.75000 0.78055 0.50697 1.00000
  N4 N 0.75000 0.41044 0.20974 1.00000
  N5 N 0.25000 0.21945 0.49303 1.00000
  N6 N 0.25000 0.90847 0.21918 1.00000
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