Navigation

HEAS Data Platform · Materials Science Database

Sm5Ag3Bi8

Alexandria ALEX

Alex-ID: agm009196552 · Space group: R-3m (#166)

Basic Information

Formula
Sm5Ag3Bi8
Alex-ID
agm009196552
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
468.00
ų
Cell a
7.8140
Å
Cell b
7.8140
Å
Cell c
7.8140
Å
α angle
83.29
°
β angle
83.29
°
γ angle
83.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Ag3Bi8
Sm
5.00 · 31.3%
Ag
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2386
eV/atom
Formation energy
-0.3657
eV/atom
Corrected total energy
-69.0704
eV
Raw total energy
-69.0704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0965
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_32_spg221

Decomposition

SmAgBi2 SmBi

Computed at

2024-06-28 12:42:28.892287

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: agm009196552).

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 agm009196552
data_agm009196552
_cell_length_a     7.81395
_cell_length_b     7.81395
_cell_length_c     7.81395
_cell_angle_alpha  83.28800
_cell_angle_beta   83.28800
_cell_angle_gamma  83.28800
_cell_volume       468.00215
_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 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.50000 0.00000 0.00000 1.00000
  Bi1 Bi 0.26351 0.26351 0.78486 1.00000
  Bi2 Bi 0.78486 0.26351 0.26351 1.00000
  Bi3 Bi 0.26351 0.78486 0.26351 1.00000
  Bi4 Bi 0.74194 0.74194 0.74194 1.00000
  Bi5 Bi 0.73649 0.73649 0.21514 1.00000
  Bi6 Bi 0.21514 0.73649 0.73649 1.00000
  Bi7 Bi 0.73649 0.21514 0.73649 1.00000
  Bi8 Bi 0.25806 0.25806 0.25806 1.00000
Get direct link