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AgTe3AsPb

Alexandria ALEX

Alex-ID: agm005035637 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
AgTe3AsPb
Alex-ID
agm005035637
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
356.59
ų
Cell a
4.2743
Å
Cell b
8.7489
Å
Cell c
9.7411
Å
α angle
101.79
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgTe3AsPb
Ag
2.00 · 16.7%
Te
6.00 · 50.0%
As
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-0.1201
eV/atom
Corrected total energy
-42.7096
eV
Raw total energy
-42.7096
eV

Electronic Structure

Indirect band gap
0.5671
eV
Direct band gap
0.6575
eV
DOS at Fermi level
-0.1243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_375_spg11

Decomposition

Te3As2 Ag2Te TePb

Computed at

2022-07-05 11:13:40.419091

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: agm005035637).

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 agm005035637
data_agm005035637
_cell_length_a     4.27427
_cell_length_b     8.74893
_cell_length_c     9.74115
_cell_angle_alpha  101.78978
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.58829
_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 0.25000 0.06650 0.59484 1.00000
  Ag2 Ag 0.75000 0.93350 0.40516 1.00000
  Te1 Te 0.25000 0.73032 0.47220 1.00000
  Te2 Te 0.75000 0.88866 0.10983 1.00000
  Te3 Te 0.75000 0.43918 0.15841 1.00000
  Te4 Te 0.75000 0.26968 0.52780 1.00000
  Te5 Te 0.25000 0.56082 0.84159 1.00000
  Te6 Te 0.25000 0.11134 0.89017 1.00000
  As1 As 0.25000 0.67452 0.12111 1.00000
  As2 As 0.75000 0.32548 0.87889 1.00000
  Pb1 Pb 0.75000 0.80153 0.72105 1.00000
  Pb2 Pb 0.25000 0.19847 0.27895 1.00000
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