Navigation

HEAS Data Platform · Materials Science Database

SmCoSiN

Alexandria ALEX

Alex-ID: agm005209396 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
SmCoSiN
Alex-ID
agm005209396
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
114.44
ų
Cell a
3.7488
Å
Cell b
3.7488
Å
Cell c
8.1435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCoSiN
Sm
2.00 · 25.0%
Co
2.00 · 25.0%
Si
2.00 · 25.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1683
eV/atom
Corrected total energy
-59.7923
eV
Raw total energy
-59.7923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1536_spg129

Decomposition

SmCoSiN

Computed at

2022-07-10 15:39:10.556298

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: agm005209396).

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 agm005209396
data_agm005209396
_cell_length_a     3.74876
_cell_length_b     3.74876
_cell_length_c     8.14347
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       114.44208
_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 0.00000 0.50000 0.83954 1.00000
  Sm2 Sm 0.50000 0.00000 0.16046 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.50000 0.34957 1.00000
  Si2 Si 0.50000 0.00000 0.65043 1.00000
  N1 N 0.50000 0.00000 0.86826 1.00000
  N2 N 0.00000 0.50000 0.13174 1.00000
Get direct link