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Sm3(AgAu2)2

Alexandria ALEX

Alex-ID: agm005647674 · Space group: C2/c (#15)

Basic Information

Formula
Sm3(AgAu2)2
Alex-ID
agm005647674
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
416.06
ų
Cell a
5.4129
Å
Cell b
8.9907
Å
Cell c
8.9907
Å
α angle
76.80
°
β angle
80.32
°
γ angle
80.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(AgAu2)2
Sm
6.00 · 33.3%
Ag
4.00 · 22.2%
Au
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.5531
eV/atom
Corrected total energy
-75.9217
eV
Raw total energy
-75.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
11.0401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

SmAgAu SmAu2

Computed at

2023-06-26 16:02:37.138559

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: agm005647674).

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 agm005647674
data_agm005647674
_cell_length_a     5.41292
_cell_length_b     8.99068
_cell_length_c     8.99068
_cell_angle_alpha  76.79960
_cell_angle_beta   80.32299
_cell_angle_gamma  80.32299
_cell_volume       416.06396
_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 0.05007 0.96698 0.71572 1.00000
  Sm2 Sm 0.44993 0.28428 0.03302 1.00000
  Sm3 Sm 0.94993 0.03302 0.28428 1.00000
  Sm4 Sm 0.55007 0.71572 0.96698 1.00000
  Sm5 Sm 0.25000 0.37798 0.62202 1.00000
  Sm6 Sm 0.75000 0.62202 0.37798 1.00000
  Ag1 Ag 0.61656 0.84904 0.59504 1.00000
  Ag2 Ag 0.88344 0.40496 0.15096 1.00000
  Ag3 Ag 0.38344 0.15096 0.40496 1.00000
  Ag4 Ag 0.11656 0.59504 0.84904 1.00000
  Au1 Au 0.49899 0.06495 0.80252 1.00000
  Au2 Au 0.00101 0.19748 0.93505 1.00000
  Au3 Au 0.50101 0.93505 0.19748 1.00000
  Au4 Au 0.99899 0.80252 0.06495 1.00000
  Au5 Au 0.17491 0.73443 0.49890 1.00000
  Au6 Au 0.32509 0.50110 0.26557 1.00000
  Au7 Au 0.82509 0.26557 0.50110 1.00000
  Au8 Au 0.67491 0.49890 0.73443 1.00000
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