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SmCu2Os3

Alexandria ALEX

Alex-ID: agm040561908 · Space group: P6/mmm (#191)

Basic Information

Formula
SmCu2Os3
Alex-ID
agm040561908
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
99.64
ų
Cell a
5.1874
Å
Cell b
5.1874
Å
Cell c
4.2754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu2Os3
Sm
1.00 · 16.7%
Cu
2.00 · 33.3%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.0723
eV/atom
Corrected total energy
-46.2987
eV
Raw total energy
-46.2987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6667
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

SmCu5 Os SmOs2

Computed at

2025-04-13 18:52:27

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: agm040561908).

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 agm040561908
data_agm040561908
_cell_length_a     5.18744
_cell_length_b     5.18744
_cell_length_c     4.27539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       99.63501
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33333 0.66667 0.00000 1.00000
  Cu2 Cu 0.66667 0.33333 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Os3 Os 0.50000 0.50000 0.50000 1.00000
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