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Sm4Te3Pb

Alexandria ALEX

Alex-ID: agm017013229 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sm4Te3Pb
Alex-ID
agm017013229
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
252.94
ų
Cell a
4.4690
Å
Cell b
6.3171
Å
Cell c
8.9599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4Te3Pb
Sm
4.00 · 50.0%
Te
3.00 · 37.5%
Pb
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0141
eV/atom
Formation energy
-1.2169
eV/atom
Corrected total energy
-41.7630
eV
Raw total energy
-41.7630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.2018
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

Sm4Te3Pb

Computed at

2025-01-07 04:06:10

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: agm017013229).

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 agm017013229
data_agm017013229
_cell_length_a     4.46895
_cell_length_b     6.31705
_cell_length_c     8.95989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.94303
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.75551 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.24449 1.00000
  Te1 Te 0.50000 0.00000 0.25137 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.50000 0.00000 0.74863 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
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