Navigation

HEAS Data Platform · Materials Science Database

Ag8As4Pb

Alexandria ALEX

Alex-ID: agm097367740 · Space group: P1 (#1)

Basic Information

Formula
Ag8As4Pb
Alex-ID
agm097367740
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
267.40
ų
Cell a
5.2448
Å
Cell b
8.0301
Å
Cell c
7.2080
Å
α angle
61.91
°
β angle
89.92
°
γ angle
87.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag8As4Pb
Ag
8.00 · 61.5%
As
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1381
eV/atom
Formation energy
0.1307
eV/atom
Corrected total energy
-43.4168
eV
Raw total energy
-43.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0625
eV
DOS at Fermi level
3.2190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1514_spg1

Decomposition

As2Pb3 Ag As

Computed at

2025-06-02 10:03:45

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: agm097367740).

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 agm097367740
data_agm097367740
_cell_length_a     5.24477
_cell_length_b     8.03009
_cell_length_c     7.20800
_cell_angle_alpha  61.90961
_cell_angle_beta   89.92455
_cell_angle_gamma  87.14177
_cell_volume       267.39530
_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 0.46827 0.18446 0.36104 1.00000
  Ag2 Ag 0.42726 0.59869 0.19141 1.00000
  Ag3 Ag 0.09322 0.62492 0.50433 1.00000
  Ag4 Ag 0.19624 0.22105 0.70118 1.00000
  Ag5 Ag 0.58658 0.80393 0.41203 1.00000
  Ag6 Ag 0.94709 0.41435 0.27071 1.00000
  Ag7 Ag 0.73275 0.56903 0.85178 1.00000
  Ag8 Ag 0.24455 0.81776 0.74618 1.00000
  As1 As 0.19798 0.95492 0.12710 1.00000
  As2 As 0.24283 0.43206 0.95627 1.00000
  As3 As 0.67754 0.39014 0.59332 1.00000
  As4 As 0.96075 0.02916 0.39995 1.00000
  Pb1 Pb 0.72495 0.95953 0.88471 1.00000
Get direct link