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Sm8H3N4

Alexandria ALEX

Alex-ID: agm006364403 · Space group: C2/m (#12)

Basic Information

Formula
Sm8H3N4
Alex-ID
agm006364403
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.38
ų
Cell a
7.2700
Å
Cell b
7.2700
Å
Cell c
7.0598
Å
α angle
60.70
°
β angle
60.70
°
γ angle
91.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8H3N4
Sm
8.00 · 53.3%
H
3.00 · 20.0%
N
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.9831
eV/atom
Corrected total energy
-94.0636
eV
Raw total energy
-94.0636
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.1068
Total magnetisation
0.0068
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Sm6HN5 SmH2 Sm

Computed at

2024-02-24 09:49:40

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: agm006364403).

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 agm006364403
data_agm006364403
_cell_length_a     7.26998
_cell_length_b     7.26998
_cell_length_c     7.05977
_cell_angle_alpha  60.69912
_cell_angle_beta   60.69912
_cell_angle_gamma  91.70601
_cell_volume       265.37590
_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 0.76770 0.76770 0.48475 1.00000
  Sm2 Sm 0.24201 0.75799 0.00000 1.00000
  Sm3 Sm 0.76103 0.76103 0.98979 1.00000
  Sm4 Sm 0.24247 0.75753 0.50000 1.00000
  Sm5 Sm 0.75753 0.24247 0.50000 1.00000
  Sm6 Sm 0.23897 0.23897 0.01021 1.00000
  Sm7 Sm 0.75799 0.24201 0.00000 1.00000
  Sm8 Sm 0.23230 0.23230 0.51525 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  H3 H 0.50000 0.50000 0.50000 1.00000
  N1 N 0.00000 0.00000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.00000 0.50000 0.00000 1.00000
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