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Sm3TePb2

Alexandria ALEX

Alex-ID: agm005651229 · Space group: Immm (#71)

Basic Information

Formula
Sm3TePb2
Alex-ID
agm005651229
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.63
ų
Cell a
4.4398
Å
Cell b
6.3721
Å
Cell c
7.8694
Å
α angle
113.88
°
β angle
106.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3TePb2
Sm
3.00 · 50.0%
Te
1.00 · 16.7%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.8189
eV/atom
Corrected total energy
-29.6423
eV
Raw total energy
-29.6423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Sm2TePb SmPb

Computed at

2023-08-25 06:27:13.987533

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: agm005651229).

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 agm005651229
data_agm005651229
_cell_length_a     4.43979
_cell_length_b     6.37207
_cell_length_c     7.86936
_cell_angle_alpha  113.88270
_cell_angle_beta   106.39431
_cell_angle_gamma  89.99999
_cell_volume       193.62607
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.16523 0.16554 0.33108 1.00000
  Sm3 Sm 0.83477 0.83446 0.66892 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Pb1 Pb 0.16512 0.66480 0.32960 1.00000
  Pb2 Pb 0.83488 0.33520 0.67040 1.00000
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