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AgSbPb

Alexandria ALEX

Alex-ID: agm002065752 · Space group: Cm (#8)

Basic Information

Formula
AgSbPb
Alex-ID
agm002065752
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
160.93
ų
Cell a
4.4278
Å
Cell b
6.1206
Å
Cell c
6.7667
Å
α angle
78.89
°
β angle
70.96
°
γ angle
68.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgSbPb
Pb
2.00 · 33.3%
Sb
2.00 · 33.3%
Ag
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-21.0481
eV
Raw total energy
-21.0481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
2.2817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

Ag Sb Pb

Computed at

2021-09-23 00:14:57

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: agm002065752).

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 agm002065752
data_agm002065752
_cell_length_a     4.42778
_cell_length_b     6.12058
_cell_length_c     6.76673
_cell_angle_alpha  78.88842
_cell_angle_beta   70.96235
_cell_angle_gamma  68.69363
_cell_volume       160.92916
_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
  Pb1 Pb 0.28305 0.50105 0.17630 1.00000
  Pb2 Pb 0.73535 0.93596 0.84468 1.00000
  Sb1 Sb 0.47328 0.89508 0.40241 1.00000
  Sb2 Sb 0.03607 0.38092 0.78791 1.00000
  Ag1 Ag 0.01027 0.06566 0.15899 1.00000
  Ag2 Ag 0.67872 0.38074 0.50234 1.00000
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