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La5AgTe8

Alexandria ALEX

Alex-ID: agm003682017 · Space group: I-4 (#82)

Basic Information

Formula
La5AgTe8
Alex-ID
agm003682017
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
450.68
ų
Cell a
8.3670
Å
Cell b
8.3670
Å
Cell c
8.3670
Å
α angle
110.21
°
β angle
108.01
°
γ angle
110.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5AgTe8
La
5.00 · 35.7%
Ag
1.00 · 7.1%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.4207
eV/atom
Corrected total energy
-72.5120
eV
Raw total energy
-72.5120
eV

Electronic Structure

Indirect band gap
1.0561
eV
Direct band gap
1.0625
eV
DOS at Fermi level
-0.0237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

La2Te3 La10Te19 Ag

Computed at

2022-04-10 08:54:45.058433

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: agm003682017).

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 agm003682017
data_agm003682017
_cell_length_a     8.36696
_cell_length_b     8.36696
_cell_length_c     8.36696
_cell_angle_alpha  110.20834
_cell_angle_beta   108.00683
_cell_angle_gamma  110.20834
_cell_volume       450.68011
_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
  La1 La 0.00860 0.37480 0.12986 1.00000
  La2 La 0.87014 0.87874 0.24494 1.00000
  La3 La 0.75506 0.62520 0.63380 1.00000
  La4 La 0.50000 0.00000 0.50000 1.00000
  La5 La 0.36620 0.12126 0.99140 1.00000
  Ag1 Ag 0.25000 0.50000 0.75000 1.00000
  Te1 Te 0.13860 0.74555 0.02237 1.00000
  Te2 Te 0.97763 0.11623 0.72318 1.00000
  Te3 Te 0.75735 0.24156 0.35747 1.00000
  Te4 Te 0.64253 0.39988 0.88409 1.00000
  Te5 Te 0.48421 0.60012 0.24265 1.00000
  Te6 Te 0.60695 0.88377 0.86140 1.00000
  Te7 Te 0.27682 0.25445 0.39305 1.00000
  Te8 Te 0.11591 0.75844 0.51579 1.00000
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