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Sm8NiAu2

Alexandria ALEX

Alex-ID: agm003530397 · Space group: C2/m (#12)

Basic Information

Formula
Sm8NiAu2
Alex-ID
agm003530397
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.98
ų
Cell a
5.1372
Å
Cell b
6.9280
Å
Cell c
9.2459
Å
α angle
100.86
°
β angle
106.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8NiAu2
Sm
8.00 · 72.7%
Ni
1.00 · 9.1%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-53.7130
eV
Raw total energy
-53.7130
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
10.6138
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Sm3Ni Sm2Au Sm

Computed at

2022-03-16 03:39:53.397487

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: agm003530397).

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 agm003530397
data_agm003530397
_cell_length_a     5.13719
_cell_length_b     6.92798
_cell_length_c     9.24594
_cell_angle_alpha  100.85554
_cell_angle_beta   106.12940
_cell_angle_gamma  90.00000
_cell_volume       309.97837
_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 0.41206 0.55532 0.82412 1.00000
  Sm2 Sm 0.65756 0.97020 0.31512 1.00000
  Sm3 Sm 0.79663 0.67549 0.59325 1.00000
  Sm4 Sm 0.97339 0.22001 0.94679 1.00000
  Sm5 Sm 0.20337 0.32451 0.40675 1.00000
  Sm6 Sm 0.34244 0.02980 0.68488 1.00000
  Sm7 Sm 0.58794 0.44468 0.17588 1.00000
  Sm8 Sm 0.02661 0.77999 0.05321 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.80771 0.25892 0.61542 1.00000
  Au2 Au 0.19229 0.74108 0.38458 1.00000
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