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SmZn3Os2

Alexandria ALEX

Alex-ID: agm034334242 · Space group: Cmmm (#65)

Basic Information

Formula
SmZn3Os2
Alex-ID
agm034334242
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
103.63
ų
Cell a
5.3184
Å
Cell b
5.3184
Å
Cell c
4.3127
Å
α angle
90.00
°
β angle
90.00
°
γ angle
121.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZn3Os2
Sm
1.00 · 16.7%
Zn
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.0872
eV/atom
Corrected total energy
-31.5412
eV
Raw total energy
-31.5411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

SmZn3 Os

Computed at

2024-09-13 13:25:27.178569

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: agm034334242).

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 agm034334242
data_agm034334242
_cell_length_a     5.31837
_cell_length_b     5.31837
_cell_length_c     4.31268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  121.84018
_cell_volume       103.62862
_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 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.17364 0.82636 0.00000 1.00000
  Zn2 Zn 0.82636 0.17364 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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