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Ba2Ag3Te4

Alexandria ALEX

Alex-ID: agm005661491 · Space group: Cmce (#64)

Basic Information

Formula
Ba2Ag3Te4
Alex-ID
agm005661491
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
544.08
ų
Cell a
6.9529
Å
Cell b
9.1814
Å
Cell c
9.2046
Å
α angle
90.00
°
β angle
112.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Ag3Te4
Ba
4.00 · 22.2%
Ag
6.00 · 33.3%
Te
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-0.8219
eV/atom
Corrected total energy
-64.7263
eV
Raw total energy
-64.7263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
2.4764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

Ba(AgTe)2 Te BaTe

Computed at

2023-06-26 16:19:20.615734

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: agm005661491).

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 agm005661491
data_agm005661491
_cell_length_a     6.95294
_cell_length_b     9.18137
_cell_length_c     9.20458
_cell_angle_alpha  90.00000
_cell_angle_beta   112.19063
_cell_angle_gamma  90.00000
_cell_volume       544.07588
_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 0.12110 0.56856 0.24220 1.00000
  Ba2 Ba 0.87890 0.43144 0.75780 1.00000
  Ba3 Ba 0.37890 0.06856 0.75780 1.00000
  Ba4 Ba 0.62110 0.93144 0.24220 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.50000 0.00000 1.00000
  Ag3 Ag 0.53802 0.75000 0.57604 1.00000
  Ag4 Ag 0.96198 0.25000 0.42396 1.00000
  Ag5 Ag 0.46198 0.25000 0.42396 1.00000
  Ag6 Ag 0.03802 0.75000 0.57604 1.00000
  Te1 Te 0.70554 0.75000 0.91108 1.00000
  Te2 Te 0.79446 0.25000 0.08892 1.00000
  Te3 Te 0.29446 0.25000 0.08892 1.00000
  Te4 Te 0.20554 0.75000 0.91108 1.00000
  Te5 Te 0.19066 0.92327 0.38132 1.00000
  Te6 Te 0.80934 0.07673 0.61868 1.00000
  Te7 Te 0.30934 0.42327 0.61868 1.00000
  Te8 Te 0.69066 0.57673 0.38132 1.00000
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