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Sm4ZnOs

Alexandria ALEX

Alex-ID: agm005807825 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Sm4ZnOs
Alex-ID
agm005807825
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
646.93
ų
Cell a
9.7079
Å
Cell b
9.7078
Å
Cell c
9.7078
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4ZnOs
Sm
16.00 · 66.7%
Zn
4.00 · 16.7%
Os
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-130.0064
eV
Raw total energy
-130.0064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0704
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Sm3Os SmZn

Computed at

2023-07-31 16:50:28.628288

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: agm005807825).

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 agm005807825
data_agm005807825
_cell_length_a     9.70786
_cell_length_b     9.70785
_cell_length_c     9.70785
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00002
_cell_angle_gamma  60.00001
_cell_volume       646.92585
_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 0.40141 0.40141 0.40141 1.00000
  Sm2 Sm 0.79578 0.40141 0.40141 1.00000
  Sm3 Sm 0.40141 0.79578 0.40141 1.00000
  Sm4 Sm 0.40141 0.40141 0.79578 1.00000
  Sm5 Sm 0.55635 0.55635 0.94365 1.00000
  Sm6 Sm 0.94365 0.94365 0.55635 1.00000
  Sm7 Sm 0.55635 0.94365 0.55635 1.00000
  Sm8 Sm 0.94365 0.55635 0.94365 1.00000
  Sm9 Sm 0.94365 0.55635 0.55635 1.00000
  Sm10 Sm 0.55635 0.94365 0.94365 1.00000
  Sm11 Sm 0.18999 0.18999 0.81001 1.00000
  Sm12 Sm 0.81001 0.81001 0.18999 1.00000
  Sm13 Sm 0.18999 0.81001 0.18999 1.00000
  Sm14 Sm 0.81001 0.18999 0.81001 1.00000
  Sm15 Sm 0.81001 0.18999 0.18999 1.00000
  Sm16 Sm 0.18999 0.81001 0.81001 1.00000
  Zn1 Zn 0.17374 0.17374 0.17374 1.00000
  Zn2 Zn 0.47877 0.17374 0.17374 1.00000
  Zn3 Zn 0.17374 0.47877 0.17374 1.00000
  Zn4 Zn 0.17374 0.17374 0.47877 1.00000
  Os1 Os 0.61169 0.61169 0.61169 1.00000
  Os2 Os 0.16494 0.61169 0.61169 1.00000
  Os3 Os 0.61169 0.16494 0.61169 1.00000
  Os4 Os 0.61169 0.61169 0.16494 1.00000
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