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Sm3In5N

Alexandria ALEX

Alex-ID: agm072345211 · Space group: P1 (#1)

Basic Information

Formula
Sm3In5N
Alex-ID
agm072345211
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
237.83
ų
Cell a
6.2482
Å
Cell b
6.3745
Å
Cell c
6.5528
Å
α angle
110.49
°
β angle
99.27
°
γ angle
95.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3In5N
Sm
3.00 · 33.3%
In
5.00 · 55.6%
N
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2100
eV/atom
Formation energy
-0.5093
eV/atom
Corrected total energy
-40.5545
eV
Raw total energy
-40.5545
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_342_spg1

Decomposition

SmIn3 Sm3In5 SmN

Computed at

2024-09-24 16:48:07.816541

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: agm072345211).

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 agm072345211
data_agm072345211
_cell_length_a     6.24821
_cell_length_b     6.37454
_cell_length_c     6.55285
_cell_angle_alpha  110.48779
_cell_angle_beta   99.26543
_cell_angle_gamma  95.73467
_cell_volume       237.82568
_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 0.94966 0.94029 0.32338 1.00000
  Sm2 Sm 0.36232 0.55454 0.07630 1.00000
  Sm3 Sm 0.74801 0.52834 0.71207 1.00000
  In1 In 0.52560 0.99294 0.66452 1.00000
  In2 In 0.07365 0.00743 0.85014 1.00000
  In3 In 0.84275 0.34975 0.16046 1.00000
  In4 In 0.44052 0.12954 0.26107 1.00000
  In5 In 0.22661 0.54374 0.56018 1.00000
  N1 N 0.71991 0.63252 0.07383 1.00000
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