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BaAgTe5

Alexandria ALEX

Alex-ID: agm005756748 · Space group: C2/c (#15)

Basic Information

Formula
BaAgTe5
Alex-ID
agm005756748
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
516.20
ų
Cell a
6.8870
Å
Cell b
6.8870
Å
Cell c
12.8025
Å
α angle
76.05
°
β angle
76.05
°
γ angle
62.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgTe5
Ba
2.00 · 14.3%
Ag
2.00 · 14.3%
Te
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
-0.3796
eV/atom
Corrected total energy
-46.2798
eV
Raw total energy
-46.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0168
eV
DOS at Fermi level
2.6717
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_385_spg15

Decomposition

Ba(AgTe)2 Te BaTe

Computed at

2023-07-13 19:34:39.174299

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: agm005756748).

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 agm005756748
data_agm005756748
_cell_length_a     6.88695
_cell_length_b     6.88696
_cell_length_c     12.80246
_cell_angle_alpha  76.04694
_cell_angle_beta   76.04695
_cell_angle_gamma  62.37818
_cell_volume       516.20091
_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
  Ba1 Ba 0.59348 0.40652 0.75000 1.00000
  Ba2 Ba 0.40652 0.59348 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.19550 0.32213 0.67193 1.00000
  Te2 Te 0.45867 0.78306 0.50538 1.00000
  Te3 Te 0.32213 0.19550 0.17193 1.00000
  Te4 Te 0.06734 0.93266 0.75000 1.00000
  Te5 Te 0.21694 0.54133 0.99462 1.00000
  Te6 Te 0.78306 0.45867 0.00538 1.00000
  Te7 Te 0.93266 0.06734 0.25000 1.00000
  Te8 Te 0.67787 0.80450 0.82807 1.00000
  Te9 Te 0.54133 0.21694 0.49462 1.00000
  Te10 Te 0.80450 0.67787 0.32807 1.00000
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