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BaAgTeBr

Alexandria ALEX

Alex-ID: agm005202797 · Space group: P4/nmm (#129)

Basic Information

Formula
BaAgTeBr
Alex-ID
agm005202797
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
253.82
ų
Cell a
5.0074
Å
Cell b
5.0074
Å
Cell c
10.1229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgTeBr
Ba
2.00 · 25.0%
Ag
2.00 · 25.0%
Te
2.00 · 25.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.2606
eV/atom
Corrected total energy
-29.2621
eV
Raw total energy
-29.2621
eV

Electronic Structure

Indirect band gap
0.9326
eV
Direct band gap
0.9326
eV
DOS at Fermi level
-0.0044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Ba(AgTe)2 BaBr2

Computed at

2022-07-10 09:25:49.663495

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: agm005202797).

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 agm005202797
data_agm005202797
_cell_length_a     5.00739
_cell_length_b     5.00739
_cell_length_c     10.12294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.82186
_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 0.50000 0.00000 0.70582 1.00000
  Ba2 Ba 0.00000 0.50000 0.29418 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.50000 0.84422 1.00000
  Te2 Te 0.50000 0.00000 0.15578 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.50000 0.50000 0.50000 1.00000
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