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SmN4

Alexandria ALEX

Alex-ID: agm005544596 · Space group: C2/c (#15)

Basic Information

Formula
SmN4
Alex-ID
agm005544596
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
126.66
ų
Cell a
4.2480
Å
Cell b
5.1346
Å
Cell c
8.2360
Å
α angle
125.16
°
β angle
89.99
°
γ angle
114.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmN4
Sm
2.00 · 20.0%
N
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0941
eV/atom
Formation energy
-0.6209
eV/atom
Corrected total energy
-79.2760
eV
Raw total energy
-79.2760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
3.2337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_711_spg15

Decomposition

SmN6 SmN

Computed at

2023-05-29 03:01:49.226112

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: agm005544596).

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 agm005544596
data_agm005544596
_cell_length_a     4.24798
_cell_length_b     5.13459
_cell_length_c     8.23599
_cell_angle_alpha  125.16270
_cell_angle_beta   89.99193
_cell_angle_gamma  114.44553
_cell_volume       126.66288
_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 0.47453 0.30003 0.75020 1.00000
  Sm2 Sm 0.32546 0.29995 0.24981 1.00000
  N1 N 0.83288 0.60048 0.59086 1.00000
  N2 N 0.96710 0.99949 0.40913 1.00000
  N3 N 0.03970 0.56397 0.98198 1.00000
  N4 N 0.77604 0.03648 0.51843 1.00000
  N5 N 0.76031 0.03607 0.01802 1.00000
  N6 N 0.26764 0.60062 0.09117 1.00000
  N7 N 0.53240 0.99946 0.90885 1.00000
  N8 N 0.02393 0.56349 0.48155 1.00000
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