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Sm2Bi2Au3

Alexandria ALEX

Alex-ID: agm011237381 · Space group: Immm (#71)

Basic Information

Formula
Sm2Bi2Au3
Alex-ID
agm011237381
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
186.52
ų
Cell a
9.0295
Å
Cell b
9.0295
Å
Cell c
4.7798
Å
α angle
74.48
°
β angle
74.48
°
γ angle
29.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Bi2Au3
Sm
2.00 · 28.6%
Bi
2.00 · 28.6%
Au
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
-0.5784
eV/atom
Corrected total energy
-31.0901
eV
Raw total energy
-31.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_202_spg12

Decomposition

SmAu3 Sm3Bi4Au3

Computed at

2024-03-18 06:20:07.193819

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: agm011237381).

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 agm011237381
data_agm011237381
_cell_length_a     9.02953
_cell_length_b     9.02953
_cell_length_c     4.77983
_cell_angle_alpha  74.48449
_cell_angle_beta   74.48449
_cell_angle_gamma  29.87335
_cell_volume       186.52182
_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 0.63258 0.63258 0.36939 1.00000
  Sm2 Sm 0.36742 0.36742 0.63061 1.00000
  Bi1 Bi 0.88717 0.88717 0.11127 1.00000
  Bi2 Bi 0.11283 0.11283 0.88873 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.74720 0.74720 0.75360 1.00000
  Au3 Au 0.25280 0.25280 0.24640 1.00000
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