Sm2(AlAu3)3

Alexandria ALEX

Alex-ID: agm005628652 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Sm2(AlAu3)3

Alex-ID

agm005628652

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

542.07

Å³

Cell a

7.9739

Cell b

7.9739

Cell c

10.8813

α angle

90.14

β angle

111.08

γ angle

120.39

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sm2(AlAu3)3

4.00 · 14.3%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0048

eV/atom

Formation energy

-0.6102

eV/atom

Corrected total energy

-117.4467

Raw total energy

-117.4467

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0014

DOS at Fermi level

10.7351

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C9_16_spg15

Decomposition

Sm2(AlAu3)3

Computed at

2023-06-13 21:36:16.552370

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: agm005628652).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005628652
data_agm005628652
_cell_length_a     7.97394
_cell_length_b     7.97394
_cell_length_c     10.88134
_cell_angle_alpha  90.13784
_cell_angle_beta   111.08330
_cell_angle_gamma  120.38657
_cell_volume       542.07487
_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 0.33787 0.24856 0.75312 1.00000
  Sm2 Sm 0.66213 0.75144 0.24688 1.00000
  Sm3 Sm 0.99544 0.58475 0.74688 1.00000
  Sm4 Sm 0.00456 0.41525 0.25312 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.50000 0.50000 0.50000 1.00000
  Al3 Al 0.84992 0.17557 0.50218 1.00000
  Al4 Al 0.15008 0.82443 0.49782 1.00000
  Al5 Al 0.17339 0.34774 0.99782 1.00000
  Al6 Al 0.82661 0.65226 0.00218 1.00000
  Au1 Au 0.43933 0.91838 0.74407 1.00000
  Au2 Au 0.56067 0.08162 0.25593 1.00000
  Au3 Au 0.67430 0.69526 0.75593 1.00000
  Au4 Au 0.32570 0.30474 0.24407 1.00000
  Au5 Au 0.44955 0.64264 0.92756 1.00000
  Au6 Au 0.55045 0.35736 0.07244 1.00000
  Au7 Au 0.21508 0.52199 0.57244 1.00000
  Au8 Au 0.78492 0.47801 0.42756 1.00000
  Au9 Au 0.89563 0.14563 0.75000 1.00000
  Au10 Au 0.10437 0.85437 0.25000 1.00000
  Au11 Au 0.12711 0.98037 0.93284 1.00000
  Au12 Au 0.87289 0.01963 0.06716 1.00000
  Au13 Au 0.54753 0.19427 0.56716 1.00000
  Au14 Au 0.45247 0.80573 0.43284 1.00000
  Au15 Au 0.87427 0.85461 0.56498 1.00000
  Au16 Au 0.12573 0.14539 0.43502 1.00000
  Au17 Au 0.78963 0.30928 0.93502 1.00000
  Au18 Au 0.21037 0.69072 0.06498 1.00000

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