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Sm4BiPbC

Alexandria ALEX

Alex-ID: agm063710153 · Space group: I4mm (#107)

Basic Information

Formula
Sm4BiPbC
Alex-ID
agm063710153
Elements
4
Sites
7
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
202.95
ų
Cell a
8.9134
Å
Cell b
8.9134
Å
Cell c
8.9134
Å
α angle
147.57
°
β angle
147.57
°
γ angle
46.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4BiPbC
Sm
4.00 · 57.1%
Bi
1.00 · 14.3%
Pb
1.00 · 14.3%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.5509
eV/atom
Corrected total energy
-39.5634
eV
Raw total energy
-39.5634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_88_spg107

Decomposition

Sm7Pb3C2 Sm5Bi3C

Computed at

2025-04-30 06:18:26

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: agm063710153).

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 agm063710153
data_agm063710153
_cell_length_a     8.91339
_cell_length_b     8.91339
_cell_length_c     8.91339
_cell_angle_alpha  147.56756
_cell_angle_beta   147.56756
_cell_angle_gamma  46.52415
_cell_volume       202.95153
_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 0.49762 0.99762 0.50000 1.00000
  Sm2 Sm 0.99762 0.49762 0.50000 1.00000
  Sm3 Sm 0.84242 0.84242 0.00000 1.00000
  Sm4 Sm 0.15579 0.15579 0.00000 1.00000
  Bi1 Bi 0.64233 0.64233 0.00000 1.00000
  Pb1 Pb 0.35704 0.35704 0.00000 1.00000
  C1 C 0.00272 0.00272 0.00000 1.00000
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