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Sb4MoPb8

Alexandria ALEX

Alex-ID: agm097954045 · Space group: P1 (#1)

Basic Information

Formula
Sb4MoPb8
Alex-ID
agm097954045
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
403.72
ų
Cell a
5.2581
Å
Cell b
8.8951
Å
Cell c
9.2239
Å
α angle
110.28
°
β angle
89.38
°
γ angle
86.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sb4MoPb8
Sb
4.00 · 30.8%
Mo
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1596
eV/atom
Corrected total energy
-54.9129
eV
Raw total energy
-54.9129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0407
eV
DOS at Fermi level
5.8758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1385_spg5

Decomposition

Sb Sb7Mo3 Pb

Computed at

2025-06-16 21:42:00

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: agm097954045).

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 agm097954045
data_agm097954045
_cell_length_a     5.25812
_cell_length_b     8.89508
_cell_length_c     9.22390
_cell_angle_alpha  110.28415
_cell_angle_beta   89.38091
_cell_angle_gamma  86.60064
_cell_volume       403.72191
_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 0.99460 0.04568 0.05083 1.00000
  Sb2 Sb 0.95201 0.99581 0.48945 1.00000
  Sb3 Sb 0.01916 0.48411 0.98441 1.00000
  Sb4 Sb 0.95038 0.43620 0.38923 1.00000
  Mo1 Mo 0.49848 0.01046 0.01573 1.00000
  Pb1 Pb 0.37740 0.16788 0.36048 1.00000
  Pb2 Pb 0.33532 0.13365 0.76752 1.00000
  Pb3 Pb 0.34289 0.69376 0.43882 1.00000
  Pb4 Pb 0.30242 0.68723 0.82893 1.00000
  Pb5 Pb 0.53880 0.36545 0.11871 1.00000
  Pb6 Pb 0.73224 0.37442 0.67318 1.00000
  Pb7 Pb 0.66283 0.78868 0.17101 1.00000
  Pb8 Pb 0.79347 0.81666 0.71168 1.00000
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