Navigation

HEAS Data Platform · Materials Science Database

Sm6InOs

Alexandria ALEX

Alex-ID: agm003769151 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm6InOs
Alex-ID
agm003769151
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.87
ų
Cell a
6.5625
Å
Cell b
8.0966
Å
Cell c
6.5753
Å
α angle
52.00
°
β angle
80.80
°
γ angle
74.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6InOs
Sm
6.00 · 75.0%
In
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-42.3020
eV
Raw total energy
-42.3020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_249_spg12

Decomposition

Sm4InOs Sm

Computed at

2022-04-20 03:08:24.839366

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: agm003769151).

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 agm003769151
data_agm003769151
_cell_length_a     6.56248
_cell_length_b     8.09659
_cell_length_c     6.57534
_cell_angle_alpha  51.99880
_cell_angle_beta   80.80473
_cell_angle_gamma  74.95659
_cell_volume       265.86960
_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 0.78912 0.56250 0.62774 1.00000
  Sm2 Sm 0.78912 0.19024 0.37226 1.00000
  Sm3 Sm 0.21088 0.80976 0.62774 1.00000
  Sm4 Sm 0.21088 0.43750 0.37226 1.00000
  Sm5 Sm 0.64326 0.78402 0.00000 1.00000
  Sm6 Sm 0.35674 0.21598 1.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
Get direct link