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Ag5Te6P

Alexandria ALEX

Alex-ID: agm006137293 · Space group: C2/m (#12)

Basic Information

Formula
Ag5Te6P
Alex-ID
agm006137293
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.24
ų
Cell a
7.1677
Å
Cell b
7.2550
Å
Cell c
7.1495
Å
α angle
59.51
°
β angle
79.80
°
γ angle
69.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5Te6P
P
1.00 · 8.3%
Te
6.00 · 50.0%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-38.1622
eV
Raw total energy
-38.1622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
5.5944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_27_spg12

Decomposition

Ag2Te Te Ag3P11

Computed at

2023-09-03 18:15:27.200531

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: agm006137293).

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 agm006137293
data_agm006137293
_cell_length_a     7.16771
_cell_length_b     7.25500
_cell_length_c     7.14949
_cell_angle_alpha  59.51060
_cell_angle_beta   79.80294
_cell_angle_gamma  69.57872
_cell_volume       300.24157
_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
  P1 P 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.74340 0.06779 0.32143 1.00000
  Te2 Te 0.25661 0.61077 0.32143 1.00000
  Te3 Te 0.21787 0.25715 1.00000 1.00000
  Te4 Te 0.78213 0.74285 0.00000 1.00000
  Te5 Te 0.74339 0.38923 0.67857 1.00000
  Te6 Te 0.25660 0.93221 0.67857 1.00000
  Ag1 Ag 0.50000 0.16022 0.67955 1.00000
  Ag2 Ag 0.00000 0.32789 0.34422 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 1.00000 0.67211 0.65578 1.00000
  Ag5 Ag 0.50000 0.83978 0.32045 1.00000
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