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Sm4UN5

Alexandria ALEX

Alex-ID: agm003661098 · Space group: I4/m (#87)

Basic Information

Formula
Sm4UN5
Alex-ID
agm003661098
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
157.31
ų
Cell a
5.0260
Å
Cell b
6.1331
Å
Cell c
6.1331
Å
α angle
80.33
°
β angle
65.81
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4UN5
Sm
4.00 · 40.0%
U
1.00 · 10.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-1.6940
eV/atom
Corrected total energy
-86.8844
eV
Raw total energy
-86.8844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.2302
Total magnetisation
0.4365
μB

Additional Information

Prototype ID

AB4C5_3_spg79

Decomposition

Sm2UN3 Sm5UN6

Computed at

2022-04-07 15:26:07.596390

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: agm003661098).

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 agm003661098
data_agm003661098
_cell_length_a     5.02604
_cell_length_b     6.13311
_cell_length_c     6.13311
_cell_angle_alpha  80.33469
_cell_angle_beta   65.81106
_cell_angle_gamma  65.81106
_cell_volume       157.31365
_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
  Sm1 Sm 0.40078 0.40061 0.79997 1.00000
  Sm2 Sm 0.80138 0.79997 0.59939 1.00000
  Sm3 Sm 0.20075 0.20003 0.40061 1.00000
  Sm4 Sm 0.60136 0.59939 0.20003 1.00000
  U1 U 0.00118 0.00000 0.00000 1.00000
  N1 N 0.91114 0.36142 0.81851 1.00000
  N2 N 0.27256 0.81851 0.63858 1.00000
  N3 N 0.72965 0.18149 0.36142 1.00000
  N4 N 0.09107 0.63858 0.18149 1.00000
  N5 N 0.50043 1.00000 0.00000 1.00000
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