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SrU2MnN5

Alexandria ALEX

Alex-ID: agm005147052 · Space group: P4/mbm (#127)

Basic Information

Formula
SrU2MnN5
Alex-ID
agm005147052
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
237.08
ų
Cell a
5.6090
Å
Cell b
6.5013
Å
Cell c
6.5013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrU2MnN5
Sr
2.00 · 11.1%
U
4.00 · 22.2%
Mn
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0899
eV/atom
Formation energy
-1.2536
eV/atom
Corrected total energy
-168.9597
eV
Raw total energy
-168.9597
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
7.0781
Total magnetisation
4.1421
μB

Additional Information

Prototype ID

ABC2D5_267_spg127

Decomposition

Mn3N SrMnN2 Sr3U3N8 U4N7

Computed at

2023-01-16 19:55:53.435687

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: agm005147052).

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 agm005147052
data_agm005147052
_cell_length_a     5.60905
_cell_length_b     6.50130
_cell_length_c     6.50130
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.07725
_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 0.00000 0.50000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  U1 U 0.50000 0.67705 0.17705 1.00000
  U2 U 0.50000 0.17705 0.32295 1.00000
  U3 U 0.50000 0.82295 0.67705 1.00000
  U4 U 0.50000 0.32295 0.82295 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.25047 0.14363 0.64363 1.00000
  N4 N 0.25047 0.85637 0.35637 1.00000
  N5 N 0.25047 0.35637 0.14363 1.00000
  N6 N 0.25047 0.64363 0.85637 1.00000
  N7 N 0.74953 0.14363 0.64363 1.00000
  N8 N 0.74953 0.64363 0.85637 1.00000
  N9 N 0.74953 0.85637 0.35637 1.00000
  N10 N 0.74953 0.35637 0.14363 1.00000
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