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SmCd5Bi3

Alexandria ALEX

Alex-ID: agm072585225 · Space group: Cm (#8)

Basic Information

Formula
SmCd5Bi3
Alex-ID
agm072585225
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
271.18
ų
Cell a
6.0557
Å
Cell b
6.0557
Å
Cell c
8.4024
Å
α angle
78.09
°
β angle
78.09
°
γ angle
109.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCd5Bi3
Sm
1.00 · 11.1%
Cd
5.00 · 55.6%
Bi
3.00 · 33.3%

Energy & Stability

Energy above hull
0.1480
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-21.4986
eV
Raw total energy
-21.4986
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0580
eV
DOS at Fermi level
2.7649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1200_spg1

Decomposition

Bi Cd SmBi

Computed at

2024-09-23 21:32:28.472700

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: agm072585225).

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 agm072585225
data_agm072585225
_cell_length_a     6.05572
_cell_length_b     6.05572
_cell_length_c     8.40239
_cell_angle_alpha  78.09118
_cell_angle_beta   78.09118
_cell_angle_gamma  109.53301
_cell_volume       271.18435
_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 0.91580 0.91580 0.13936 1.00000
  Cd1 Cd 0.48579 0.48579 0.55833 1.00000
  Cd2 Cd 0.55172 0.24939 0.28117 1.00000
  Cd3 Cd 0.40544 0.92186 0.63755 1.00000
  Cd4 Cd 0.24939 0.55172 0.28117 1.00000
  Cd5 Cd 0.92186 0.40544 0.63755 1.00000
  Bi1 Bi 0.95690 0.95690 0.51406 1.00000
  Bi2 Bi 0.49573 0.02231 0.97961 1.00000
  Bi3 Bi 0.02231 0.49573 0.97961 1.00000
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