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Ag4TeSe

Alexandria ALEX

Alex-ID: agm005759549 · Space group: Amm2 (#38)

Basic Information

Formula
Ag4TeSe
Alex-ID
agm005759549
Elements
3
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
139.61
ų
Cell a
4.7270
Å
Cell b
4.7269
Å
Cell c
6.3190
Å
α angle
89.99
°
β angle
89.99
°
γ angle
98.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag4TeSe
Ag
4.00 · 66.7%
Te
1.00 · 16.7%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.0403
eV/atom
Corrected total energy
-18.2790
eV
Raw total energy
-18.2790
eV

Electronic Structure

Indirect band gap
0.0784
eV
Direct band gap
0.0784
eV
DOS at Fermi level
0.0930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2192_spg65

Decomposition

Ag2Se Ag2Te

Computed at

2023-07-31 07:56:16.502200

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: agm005759549).

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 agm005759549
data_agm005759549
_cell_length_a     4.72705
_cell_length_b     4.72688
_cell_length_c     6.31897
_cell_angle_alpha  89.99348
_cell_angle_beta   89.98854
_cell_angle_gamma  98.59721
_cell_volume       139.60595
_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 0.45142 0.04093 0.25597 1.00000
  Ag2 Ag 0.45128 0.04076 0.74039 1.00000
  Ag3 Ag 0.04486 0.44732 0.74035 1.00000
  Ag4 Ag 0.04500 0.44756 0.25615 1.00000
  Te1 Te 0.56074 0.55662 0.99803 1.00000
  Se1 Se 0.95450 0.95052 0.49794 1.00000
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