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Al(Te3Pb2)2

Alexandria ALEX

Alex-ID: agm006108802 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Al(Te3Pb2)2
Alex-ID
agm006108802
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
873.95
ų
Cell a
8.3028
Å
Cell b
9.1622
Å
Cell c
13.6162
Å
α angle
76.55
°
β angle
72.25
°
γ angle
63.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(Te3Pb2)2
Al
2.00 · 9.1%
Te
12.00 · 54.5%
Pb
8.00 · 36.4%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-81.3811
eV
Raw total energy
-81.3811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_273_spg9

Decomposition

Al6Te10Pb Al2Te5 TePb

Computed at

2023-10-02 19:10:35

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: agm006108802).

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 agm006108802
data_agm006108802
_cell_length_a     8.30276
_cell_length_b     9.16216
_cell_length_c     13.61620
_cell_angle_alpha  76.54785
_cell_angle_beta   72.24875
_cell_angle_gamma  63.05720
_cell_volume       873.94829
_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
  Al1 Al 0.69248 0.77008 0.39677 1.00000
  Al2 Al 0.14067 0.27008 0.89677 1.00000
  Te1 Te 0.42866 0.54428 0.13687 1.00000
  Te2 Te 0.89019 0.04428 0.63687 1.00000
  Te3 Te 0.46815 0.62632 0.50757 1.00000
  Te4 Te 0.39796 0.12632 0.00757 1.00000
  Te5 Te 0.46006 0.07908 0.42844 1.00000
  Te6 Te 0.03243 0.57908 0.92844 1.00000
  Te7 Te 0.93924 0.10276 0.93760 1.00000
  Te8 Te 0.02040 0.60276 0.43760 1.00000
  Te9 Te 0.97928 0.15201 0.26348 1.00000
  Te10 Te 0.60522 0.65201 0.76348 1.00000
  Te11 Te 0.29380 0.27797 0.69722 1.00000
  Te12 Te 0.73101 0.77797 0.19722 1.00000
  Pb1 Pb 0.29588 0.96079 0.65063 1.00000
  Pb2 Pb 0.09270 0.46079 0.15063 1.00000
  Pb3 Pb 0.68671 0.24426 0.46588 1.00000
  Pb4 Pb 0.60316 0.74426 0.96588 1.00000
  Pb5 Pb 0.99178 0.65168 0.65992 1.00000
  Pb6 Pb 0.69662 0.15168 0.15992 1.00000
  Pb7 Pb 0.62705 0.27697 0.80983 1.00000
  Pb8 Pb 0.28616 0.77697 0.30983 1.00000
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