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Ag2AsPb4

Alexandria ALEX

Alex-ID: agm096515697 · Space group: Amm2 (#38)

Basic Information

Formula
Ag2AsPb4
Alex-ID
agm096515697
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
196.34
ų
Cell a
4.6599
Å
Cell b
4.5428
Å
Cell c
9.5459
Å
α angle
90.03
°
β angle
76.32
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2AsPb4
Ag
2.00 · 28.6%
As
1.00 · 14.3%
Pb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1336
eV/atom
Formation energy
0.1132
eV/atom
Corrected total energy
-24.3929
eV
Raw total energy
-24.3929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1752
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_163_spg139

Decomposition

As2Pb3 Ag Pb

Computed at

2025-04-10 14:31:22

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: agm096515697).

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 agm096515697
data_agm096515697
_cell_length_a     4.65991
_cell_length_b     4.54280
_cell_length_c     9.54594
_cell_angle_alpha  90.02941
_cell_angle_beta   76.31735
_cell_angle_gamma  89.99885
_cell_volume       196.34359
_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 0.07684 0.00077 0.90954 1.00000
  Ag2 Ag 0.77870 0.50019 0.52357 1.00000
  As1 As 0.51223 0.99953 0.04420 1.00000
  Pb1 Pb 0.61038 0.49955 0.83836 1.00000
  Pb2 Pb 0.88854 0.99987 0.29801 1.00000
  Pb3 Pb 0.24241 0.00027 0.59021 1.00000
  Pb4 Pb 0.39090 0.49983 0.29611 1.00000
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