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Sm3AgBi2

Alexandria ALEX

Alex-ID: agm003418652 · Space group: Immm (#71)

Basic Information

Formula
Sm3AgBi2
Alex-ID
agm003418652
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
386.19
ų
Cell a
6.3709
Å
Cell b
9.0933
Å
Cell c
7.7301
Å
α angle
107.10
°
β angle
114.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AgBi2
Sm
6.00 · 50.0%
Ag
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1431
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-56.3519
eV
Raw total energy
-56.3518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8467
Total magnetisation
0.0097
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

SmAg SmBi

Computed at

2022-02-12 13:26:27.034242

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: agm003418652).

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 agm003418652
data_agm003418652
_cell_length_a     6.37091
_cell_length_b     9.09327
_cell_length_c     7.73015
_cell_angle_alpha  107.10412
_cell_angle_beta   114.33568
_cell_angle_gamma  90.00000
_cell_volume       386.19311
_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 0.50041 0.25000 0.00000 1.00000
  Sm2 Sm 0.49959 0.75000 1.00000 1.00000
  Sm3 Sm 0.16694 0.08340 0.33362 1.00000
  Sm4 Sm 0.83332 0.41660 0.66638 1.00000
  Sm5 Sm 0.16668 0.58340 0.33362 1.00000
  Sm6 Sm 0.83306 0.91660 0.66638 1.00000
  Ag1 Ag 0.99955 0.75000 0.00000 1.00000
  Ag2 Ag 0.00045 0.25000 1.00000 1.00000
  Bi1 Bi 0.66805 0.58412 0.33643 1.00000
  Bi2 Bi 0.66837 0.08412 0.33643 1.00000
  Bi3 Bi 0.33163 0.91588 0.66357 1.00000
  Bi4 Bi 0.33195 0.41588 0.66357 1.00000
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