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Sb4TePb12

Alexandria ALEX

Alex-ID: agm099400261 · Space group: Pm (#6)

Basic Information

Formula
Sb4TePb12
Alex-ID
agm099400261
Elements
3
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
556.30
ų
Cell a
6.3481
Å
Cell b
8.9449
Å
Cell c
9.7981
Å
α angle
89.99
°
β angle
90.02
°
γ angle
90.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4TePb12
Sb
4.00 · 23.5%
Te
1.00 · 5.9%
Pb
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
0.0163
eV/atom
Corrected total energy
-63.8540
eV
Raw total energy
-63.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
6.5387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_686_spg6

Decomposition

TePb Sb Pb

Computed at

2025-04-21 08:29:19

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: agm099400261).

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 agm099400261
data_agm099400261
_cell_length_a     6.34814
_cell_length_b     8.94487
_cell_length_c     9.79814
_cell_angle_alpha  89.98792
_cell_angle_beta   90.01964
_cell_angle_gamma  90.92004
_cell_volume       556.29850
_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
  Sb1 Sb 0.95873 0.02234 0.97529 1.00000
  Sb2 Sb 0.11565 0.52915 0.97190 1.00000
  Sb3 Sb 0.95877 0.02229 0.46592 1.00000
  Sb4 Sb 0.11557 0.52906 0.46923 1.00000
  Te1 Te 0.48774 0.19201 0.22068 1.00000
  Pb1 Pb 0.36615 0.23815 0.89444 1.00000
  Pb2 Pb 0.40733 0.88172 0.04002 1.00000
  Pb3 Pb 0.36623 0.23824 0.54698 1.00000
  Pb4 Pb 0.63915 0.57741 0.55266 1.00000
  Pb5 Pb 0.40746 0.88185 0.40108 1.00000
  Pb6 Pb 0.44793 0.55191 0.22060 1.00000
  Pb7 Pb 0.65290 0.91765 0.72060 1.00000
  Pb8 Pb 0.63910 0.57726 0.88858 1.00000
  Pb9 Pb 0.97924 0.26222 0.22062 1.00000
  Pb10 Pb 0.93588 0.77878 0.22048 1.00000
  Pb11 Pb 0.88930 0.28678 0.72047 1.00000
  Pb12 Pb 0.13286 0.76319 0.72046 1.00000
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