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PaAg5Te6

Alexandria ALEX

Alex-ID: agm003676884 · Space group: C2/m (#12)

Basic Information

Formula
PaAg5Te6
Alex-ID
agm003676884
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.32
ų
Cell a
7.2495
Å
Cell b
7.7056
Å
Cell c
7.2535
Å
α angle
57.92
°
β angle
80.50
°
γ angle
71.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAg5Te6
Pa
1.00 · 8.3%
Ag
5.00 · 41.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2274
eV/atom
Corrected total energy
-45.3335
eV
Raw total energy
-45.3335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0773
eV
DOS at Fermi level
5.9119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

PaAg7Te6 PaTe3 Te

Computed at

2022-04-09 19:12:08.491736

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: agm003676884).

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 agm003676884
data_agm003676884
_cell_length_a     7.24953
_cell_length_b     7.70563
_cell_length_c     7.25355
_cell_angle_alpha  57.91592
_cell_angle_beta   80.50057
_cell_angle_gamma  71.89797
_cell_volume       326.32052
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.12632 0.74736 1.00000
  Ag2 Ag 0.00000 0.31466 0.37068 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.68534 0.62932 1.00000
  Ag5 Ag 0.50000 0.87368 0.25264 1.00000
  Te1 Te 0.72746 0.06687 0.33263 1.00000
  Te2 Te 0.27254 0.60050 0.33263 1.00000
  Te3 Te 0.20896 0.29448 1.00000 1.00000
  Te4 Te 0.79104 0.70552 0.00000 1.00000
  Te5 Te 0.72746 0.39950 0.66737 1.00000
  Te6 Te 0.27254 0.93313 0.66737 1.00000
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