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Sm6ZnOs

Alexandria ALEX

Alex-ID: agm005823945 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm6ZnOs
Alex-ID
agm005823945
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.01
ų
Cell a
9.6263
Å
Cell b
9.6263
Å
Cell c
9.6263
Å
α angle
149.66
°
β angle
149.66
°
γ angle
43.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6ZnOs
Sm
6.00 · 75.0%
Zn
1.00 · 12.5%
Os
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0814
eV/atom
Formation energy
-0.0724
eV/atom
Corrected total energy
-41.4284
eV
Raw total energy
-41.4284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
6.9096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

Sm4Zn3 Sm3Os Sm

Computed at

2023-07-30 15:05:52.320509

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: agm005823945).

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 agm005823945
data_agm005823945
_cell_length_a     9.62631
_cell_length_b     9.62631
_cell_length_c     9.62631
_cell_angle_alpha  149.65835
_cell_angle_beta   149.65835
_cell_angle_gamma  43.44315
_cell_volume       227.01364
_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 0.25297 0.25297 0.00000 1.00000
  Sm2 Sm 0.90409 0.40409 0.50000 1.00000
  Sm3 Sm 0.40409 0.90409 0.50000 1.00000
  Sm4 Sm 0.09591 0.59591 0.50000 1.00000
  Sm5 Sm 0.74703 0.74703 0.00000 1.00000
  Sm6 Sm 0.59591 0.09591 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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