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Ag4TePb8

Alexandria ALEX

Alex-ID: agm098089757 · Space group: Pm (#6)

Basic Information

Formula
Ag4TePb8
Alex-ID
agm098089757
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
374.05
ų
Cell a
4.4861
Å
Cell b
9.6626
Å
Cell c
9.1770
Å
α angle
70.11
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4TePb8
Ag
4.00 · 30.8%
Te
1.00 · 7.7%
Pb
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
0.0639
eV/atom
Corrected total energy
-43.3833
eV
Raw total energy
-43.3833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0856
eV
DOS at Fermi level
4.3173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1221_spg6

Decomposition

TePb Ag Pb

Computed at

2025-06-01 21:32:02

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: agm098089757).

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 agm098089757
data_agm098089757
_cell_length_a     4.48605
_cell_length_b     9.66260
_cell_length_c     9.17699
_cell_angle_alpha  70.10524
_cell_angle_beta   89.99291
_cell_angle_gamma  90.00202
_cell_volume       374.05389
_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
  Ag1 Ag 0.80800 0.88917 0.05483 1.00000
  Ag2 Ag 0.80799 0.57773 0.82564 1.00000
  Ag3 Ag 0.80792 0.49947 0.53387 1.00000
  Ag4 Ag 0.30762 0.02254 0.53161 1.00000
  Te1 Te 0.30799 0.09047 0.03718 1.00000
  Pb1 Pb 0.80788 0.15894 0.26495 1.00000
  Pb2 Pb 0.80734 0.54680 0.15465 1.00000
  Pb3 Pb 0.80732 0.82177 0.53245 1.00000
  Pb4 Pb 0.80745 0.12053 0.70745 1.00000
  Pb5 Pb 0.30742 0.72951 0.30355 1.00000
  Pb6 Pb 0.30763 0.34970 0.42113 1.00000
  Pb7 Pb 0.30785 0.40391 0.77329 1.00000
  Pb8 Pb 0.30758 0.78945 0.85940 1.00000
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