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Ba8Te3AuI4

Alexandria ALEX

Alex-ID: agm004731473 · Space group: R-3m (#166)

Basic Information

Formula
Ba8Te3AuI4
Alex-ID
agm004731473
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
710.26
ų
Cell a
9.9969
Å
Cell b
10.0338
Å
Cell c
9.9959
Å
α angle
119.88
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Te3AuI4
Ba
8.00 · 50.0%
Te
3.00 · 18.8%
Au
1.00 · 6.3%
I
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0257
eV/atom
Formation energy
-1.4305
eV/atom
Corrected total energy
-57.1731
eV
Raw total energy
-57.1731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9359
Total magnetisation
2.5935
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ba2AuI Ba3Te2I BaI2 Ba

Computed at

2023-02-05 18:30:52.813336

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: agm004731473).

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 agm004731473
data_agm004731473
_cell_length_a     9.99686
_cell_length_b     10.03376
_cell_length_c     9.99593
_cell_angle_alpha  119.87727
_cell_angle_beta   120.00306
_cell_angle_gamma  90.00000
_cell_volume       710.26233
_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 0.23390 0.72215 0.98823 1.00000
  Ba2 Ba 0.23385 0.72210 0.46771 1.00000
  Ba3 Ba 0.25656 0.26967 0.51311 1.00000
  Ba4 Ba 0.75432 0.72215 0.98823 1.00000
  Ba5 Ba 0.24568 0.27785 0.01177 1.00000
  Ba6 Ba 0.74344 0.73033 0.48689 1.00000
  Ba7 Ba 0.76615 0.27790 0.53229 1.00000
  Ba8 Ba 0.76610 0.27785 0.01177 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  Te3 Te 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
  I2 I 0.50000 0.00000 0.50000 1.00000
  I3 I 0.00000 0.00000 0.00000 1.00000
  I4 I 0.00000 0.00000 0.50000 1.00000
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