Navigation

HEAS Data Platform · Materials Science Database

Ag3(TeH)2

Alexandria ALEX

Alex-ID: agm005555422 · Space group: P-1 (#2)

Basic Information

Formula
Ag3(TeH)2
Alex-ID
agm005555422
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
135.83
ų
Cell a
3.0456
Å
Cell b
6.8207
Å
Cell c
9.9216
Å
α angle
43.91
°
β angle
81.29
°
γ angle
72.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3(TeH)2
Ag
3.00 · 42.9%
Te
2.00 · 28.6%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
0.1102
eV/atom
Corrected total energy
-20.5455
eV
Raw total energy
-20.5455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_370_spg2

Decomposition

AgTeH4 TeH2 Ag2Te

Computed at

2023-06-12 03:02:03.045364

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: agm005555422).

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 agm005555422
data_agm005555422
_cell_length_a     3.04565
_cell_length_b     6.82069
_cell_length_c     9.92158
_cell_angle_alpha  43.91326
_cell_angle_beta   81.29179
_cell_angle_gamma  72.66303
_cell_volume       135.82925
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.10196 0.39007 0.23467 1.00000
  Ag3 Ag 0.89804 0.60993 0.76533 1.00000
  Te1 Te 0.10920 0.09666 0.65528 1.00000
  Te2 Te 0.89080 0.90334 0.34472 1.00000
  H1 H 0.52860 0.35902 0.85669 1.00000
  H2 H 0.47140 0.64098 0.14331 1.00000
Get direct link