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SmAl4OsAu2

Alexandria ALEX

Alex-ID: agm004804433 · Space group: R-3m (#166)

Basic Information

Formula
SmAl4OsAu2
Alex-ID
agm004804433
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
147.08
ų
Cell a
4.3354
Å
Cell b
4.3354
Å
Cell c
9.3759
Å
α angle
76.63
°
β angle
76.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAl4OsAu2
Sm
1.00 · 12.5%
Al
4.00 · 50.0%
Os
1.00 · 12.5%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2457
eV/atom
Formation energy
-0.4260
eV/atom
Corrected total energy
-40.8979
eV
Raw total energy
-40.8979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8898
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Sm(AlAu)2 Al2Os

Computed at

2022-07-12 08:04:42.950587

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: agm004804433).

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 agm004804433
data_agm004804433
_cell_length_a     4.33537
_cell_length_b     4.33537
_cell_length_c     9.37594
_cell_angle_alpha  76.63247
_cell_angle_beta   76.63247
_cell_angle_gamma  60.00000
_cell_volume       147.07620
_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
  Al1 Al 0.40364 0.40364 0.78909 1.00000
  Al2 Al 0.86207 0.86207 0.41380 1.00000
  Al3 Al 0.13793 0.13793 0.58620 1.00000
  Al4 Al 0.59636 0.59636 0.21091 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.75873 0.75873 0.72380 1.00000
  Au2 Au 0.24127 0.24127 0.27620 1.00000
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