Navigation

HEAS Data Platform · Materials Science Database

Sr3U(MoN3)2

Alexandria ALEX

Alex-ID: agm040772475 · Space group: C2/m (#12)

Basic Information

Formula
Sr3U(MoN3)2
Alex-ID
agm040772475
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.97
ų
Cell a
5.6827
Å
Cell b
5.6827
Å
Cell c
6.1713
Å
α angle
80.96
°
β angle
80.96
°
γ angle
117.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3U(MoN3)2
Sr
3.00 · 25.0%
U
1.00 · 8.3%
Mo
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.9738
eV/atom
Corrected total energy
-97.4196
eV
Raw total energy
-97.4196
eV

Electronic Structure

Indirect band gap
0.0604
eV
Direct band gap
0.1080
eV
DOS at Fermi level
3.4893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_317_spg12

Decomposition

Sr5Mo2N7 Mo2N U4N7 Mo

Computed at

2024-10-15 03:44:18.891186

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: agm040772475).

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 agm040772475
data_agm040772475
_cell_length_a     5.68269
_cell_length_b     5.68269
_cell_length_c     6.17127
_cell_angle_alpha  80.95732
_cell_angle_beta   80.95732
_cell_angle_gamma  117.77722
_cell_volume       167.96869
_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 0.82510 0.17490 0.50000 1.00000
  Sr2 Sr 0.17490 0.82510 0.50000 1.00000
  Sr3 Sr 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.64162 0.35838 0.00000 1.00000
  Mo2 Mo 0.35838 0.64162 0.00000 1.00000
  N1 N 0.60162 0.93067 0.19162 1.00000
  N2 N 0.73637 0.73637 0.78800 1.00000
  N3 N 0.39838 0.06933 0.80838 1.00000
  N4 N 0.93067 0.60162 0.19162 1.00000
  N5 N 0.26363 0.26363 0.21200 1.00000
  N6 N 0.06933 0.39838 0.80838 1.00000
Get direct link