Navigation

HEAS Data Platform · Materials Science Database

BaAgTeI

Alexandria ALEX

Alex-ID: agm005204071 · Space group: R-3m (#166)

Basic Information

Formula
BaAgTeI
Alex-ID
agm005204071
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
327.20
ų
Cell a
4.9103
Å
Cell b
4.9103
Å
Cell c
15.9240
Å
α angle
81.13
°
β angle
81.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgTeI
Ba
2.00 · 25.0%
Ag
2.00 · 25.0%
Te
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.1232
eV/atom
Corrected total energy
-27.9170
eV
Raw total energy
-27.9170
eV

Electronic Structure

Indirect band gap
1.3878
eV
Direct band gap
1.3922
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1526_spg166

Decomposition

Ba(AgTe)2 BaI2

Computed at

2022-07-10 08:52:08.023624

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: agm005204071).

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 agm005204071
data_agm005204071
_cell_length_a     4.91032
_cell_length_b     4.91032
_cell_length_c     15.92400
_cell_angle_alpha  81.13077
_cell_angle_beta   81.13077
_cell_angle_gamma  60.00000
_cell_volume       327.19629
_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 0.58336 0.58336 0.24993 1.00000
  Ba2 Ba 0.41664 0.41664 0.75007 1.00000
  Ag1 Ag 0.80903 0.80903 0.57291 1.00000
  Ag2 Ag 0.19097 0.19097 0.42709 1.00000
  Te1 Te 0.12771 0.12771 0.61688 1.00000
  Te2 Te 0.87229 0.87229 0.38312 1.00000
  I1 I 0.70843 0.70843 0.87470 1.00000
  I2 I 0.29157 0.29157 0.12530 1.00000
Get direct link