AlSb(Te2Pb)3

Alexandria ALEX

Alex-ID: agm071306325 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

AlSb(Te2Pb)3

Alex-ID

agm071306325

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,841.80

Å³

Cell a

12.2579

Cell b

12.2579

Cell c

12.2579

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AlSb(Te2Pb)3

4.00 · 9.1%

24.00 · 54.5%

12.00 · 27.3%

Energy & Stability

Energy above hull

0.1265

eV/atom

Formation energy

-0.2289

eV/atom

Corrected total energy

-161.4451

Raw total energy

-161.4451

Electronic Structure

Indirect band gap

0.4770

Direct band gap

0.6609

DOS at Fermi level

-1.1154

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D6_159_spg212

Decomposition

Sb2Te3 Al6Te10Pb TePb

Computed at

2024-08-05 16:10:49.063733

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: agm071306325).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071306325
data_agm071306325
_cell_length_a     12.25785
_cell_length_b     12.25785
_cell_length_c     12.25785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1841.80202
_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 0.12500 0.12500 0.12500 1.00000
  Al2 Al 0.37500 0.87500 0.62500 1.00000
  Al3 Al 0.87500 0.62500 0.37500 1.00000
  Al4 Al 0.62500 0.37500 0.87500 1.00000
  Sb1 Sb 0.62500 0.62500 0.62500 1.00000
  Sb2 Sb 0.87500 0.37500 0.12500 1.00000
  Sb3 Sb 0.37500 0.12500 0.87500 1.00000
  Sb4 Sb 0.12500 0.87500 0.37500 1.00000
  Te1 Te 0.87254 0.85727 0.37058 1.00000
  Te2 Te 0.62746 0.14273 0.87058 1.00000
  Te3 Te 0.12746 0.35727 0.12942 1.00000
  Te4 Te 0.37254 0.64273 0.62942 1.00000
  Te5 Te 0.37058 0.87254 0.85727 1.00000
  Te6 Te 0.87058 0.62746 0.14273 1.00000
  Te7 Te 0.12942 0.12746 0.35727 1.00000
  Te8 Te 0.62942 0.37254 0.64273 1.00000
  Te9 Te 0.85727 0.37058 0.87254 1.00000
  Te10 Te 0.14273 0.87058 0.62746 1.00000
  Te11 Te 0.35727 0.12942 0.12746 1.00000
  Te12 Te 0.64273 0.62942 0.37254 1.00000
  Te13 Te 0.10727 0.62254 0.37942 1.00000
  Te14 Te 0.39273 0.37746 0.87942 1.00000
  Te15 Te 0.60727 0.87746 0.62058 1.00000
  Te16 Te 0.89273 0.12254 0.12058 1.00000
  Te17 Te 0.12254 0.12058 0.89273 1.00000
  Te18 Te 0.87746 0.62058 0.60727 1.00000
  Te19 Te 0.37746 0.87942 0.39273 1.00000
  Te20 Te 0.62254 0.37942 0.10727 1.00000
  Te21 Te 0.62058 0.60727 0.87746 1.00000
  Te22 Te 0.12058 0.89273 0.12254 1.00000
  Te23 Te 0.37942 0.10727 0.62254 1.00000
  Te24 Te 0.87942 0.39273 0.37746 1.00000
  Pb1 Pb 0.62500 0.13527 0.11473 1.00000
  Pb2 Pb 0.87500 0.86473 0.61473 1.00000
  Pb3 Pb 0.37500 0.63527 0.38527 1.00000
  Pb4 Pb 0.12500 0.36473 0.88527 1.00000
  Pb5 Pb 0.11473 0.62500 0.13527 1.00000
  Pb6 Pb 0.61473 0.87500 0.86473 1.00000
  Pb7 Pb 0.38527 0.37500 0.63527 1.00000
  Pb8 Pb 0.88527 0.12500 0.36473 1.00000
  Pb9 Pb 0.13527 0.11473 0.62500 1.00000
  Pb10 Pb 0.86473 0.61473 0.87500 1.00000
  Pb11 Pb 0.63527 0.38527 0.37500 1.00000
  Pb12 Pb 0.36473 0.88527 0.12500 1.00000

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