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SmNO5

Alexandria ALEX

Alex-ID: agm005236978 · Space group: P2_1 (#4)

Basic Information

Formula
SmNO5
Alex-ID
agm005236978
Elements
3
Sites
14
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
208.55
ų
Cell a
3.6500
Å
Cell b
6.6669
Å
Cell c
8.5740
Å
α angle
91.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmNO5
Sm
2.00 · 14.3%
N
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.2596
eV/atom
Formation energy
-1.6811
eV/atom
Corrected total energy
-98.4694
eV
Raw total energy
-91.4465
eV

Electronic Structure

Indirect band gap
0.0978
eV
Direct band gap
0.1131
eV
DOS at Fermi level
6.7665
Total magnetisation
4.1128
μB

Additional Information

Prototype ID

ABC5_279_spg4

Decomposition

SmO9 Sm(NO3)3 SmO2

Computed at

2023-05-06 18:39:12.918797

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: agm005236978).

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 agm005236978
data_agm005236978
_cell_length_a     3.64997
_cell_length_b     6.66689
_cell_length_c     8.57404
_cell_angle_alpha  91.69877
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.54840
_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 0.24215 0.74533 0.39203 1.00000
  Sm2 Sm 0.74215 0.25467 0.60797 1.00000
  N1 N 0.61816 0.73427 0.08906 1.00000
  N2 N 0.11816 0.26573 0.91094 1.00000
  O1 O 0.73378 0.59425 0.54369 1.00000
  O2 O 0.23378 0.40575 0.45631 1.00000
  O3 O 0.24430 0.00147 0.58569 1.00000
  O4 O 0.74430 0.99853 0.41431 1.00000
  O5 O 0.74200 0.63176 0.20908 1.00000
  O6 O 0.24200 0.36824 0.79092 1.00000
  O7 O 0.73091 0.70037 0.95783 1.00000
  O8 O 0.23091 0.29963 0.04217 1.00000
  O9 O 0.37270 0.86371 0.12455 1.00000
  O10 O 0.87270 0.13629 0.87545 1.00000
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