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Sm7Os3

Alexandria ALEX

Alex-ID: agm007805967 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
Sm7Os3
Alex-ID
agm007805967
Elements
2
Sites
20
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
544.04
ų
Cell a
10.0449
Å
Cell b
10.0449
Å
Cell c
6.2260
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Os3
Sm
14.00 · 70.0%
Os
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
-0.1139
eV/atom
Corrected total energy
-135.7853
eV
Raw total energy
-135.7853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9384
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B7_71_spg36

Decomposition

Sm5Os2 SmOs2

Computed at

2024-03-08 01:25:44.717651

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: agm007805967).

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 agm007805967
data_agm007805967
_cell_length_a     10.04491
_cell_length_b     10.04491
_cell_length_c     6.22603
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       544.04314
_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 0.46022 0.53978 0.30136 1.00000
  Sm2 Sm 0.07957 0.53978 0.30136 1.00000
  Sm3 Sm 0.92043 0.46022 0.80136 1.00000
  Sm4 Sm 0.25556 0.12778 0.50688 1.00000
  Sm5 Sm 0.53978 0.07957 0.80136 1.00000
  Sm6 Sm 0.74444 0.87222 0.00688 1.00000
  Sm7 Sm 0.66667 0.33333 0.26054 1.00000
  Sm8 Sm 0.12778 0.87222 0.00688 1.00000
  Sm9 Sm 0.46022 0.92043 0.30136 1.00000
  Sm10 Sm 0.53978 0.46022 0.80136 1.00000
  Sm11 Sm 0.87222 0.12778 0.50688 1.00000
  Sm12 Sm 0.12778 0.25556 0.00688 1.00000
  Sm13 Sm 0.87222 0.74444 0.50688 1.00000
  Sm14 Sm 0.33333 0.66667 0.76054 1.00000
  Os1 Os 0.81480 0.62961 0.05224 1.00000
  Os2 Os 0.81480 0.18520 0.05224 1.00000
  Os3 Os 0.62961 0.81480 0.55224 1.00000
  Os4 Os 0.37039 0.18520 0.05224 1.00000
  Os5 Os 0.18520 0.37039 0.55224 1.00000
  Os6 Os 0.18520 0.81480 0.55224 1.00000
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