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Ag2Te2F

Alexandria ALEX

Alex-ID: agm002061069 · Space group: C2/m (#12)

Basic Information

Formula
Ag2Te2F
Alex-ID
agm002061069
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.56
ų
Cell a
5.1220
Å
Cell b
5.1574
Å
Cell c
5.2336
Å
α angle
78.25
°
β angle
76.97
°
γ angle
68.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2Te2F
Te
2.00 · 40.0%
Ag
2.00 · 40.0%
F
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
-0.5175
eV/atom
Corrected total energy
-15.9941
eV
Raw total energy
-15.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_701_spg12

Decomposition

Ag2Te TeF4 Te

Computed at

2021-10-25 01:24:35

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: agm002061069).

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 agm002061069
data_agm002061069
_cell_length_a     5.12195
_cell_length_b     5.15737
_cell_length_c     5.23359
_cell_angle_alpha  78.24523
_cell_angle_beta   76.96729
_cell_angle_gamma  68.96541
_cell_volume       124.56203
_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
  Te1 Te 0.33837 0.84153 0.15672 1.00000
  Te2 Te 0.66163 0.15847 0.84328 1.00000
  Ag1 Ag 0.83107 0.33803 0.22175 1.00000
  Ag2 Ag 0.16893 0.66197 0.77825 1.00000
  F1 F 0.00000 0.50000 0.50000 1.00000
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