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Ba4Te3Cl

Alexandria ALEX

Alex-ID: agm006038985 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba4Te3Cl
Alex-ID
agm006038985
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
335.22
ų
Cell a
6.9565
Å
Cell b
6.9565
Å
Cell c
8.4960
Å
α angle
114.17
°
β angle
114.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Te3Cl
Te
3.00 · 37.5%
Ba
4.00 · 50.0%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0243
eV/atom
Formation energy
-1.8730
eV/atom
Corrected total energy
-33.3535
eV
Raw total energy
-33.3535
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0851
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_3_spg139

Decomposition

BaTe Ba BaCl2

Computed at

2023-09-22 18:04:43.545406

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: agm006038985).

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 agm006038985
data_agm006038985
_cell_length_a     6.95645
_cell_length_b     6.95645
_cell_length_c     8.49602
_cell_angle_alpha  114.16680
_cell_angle_beta   114.16681
_cell_angle_gamma  90.00004
_cell_volume       335.22302
_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
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Te3 Te 0.25000 0.75000 0.50000 1.00000
  Ba1 Ba 1.00000 0.50000 1.00000 1.00000
  Ba2 Ba 0.50000 1.00000 1.00000 1.00000
  Ba3 Ba 0.24922 0.24922 0.49845 1.00000
  Ba4 Ba 0.75078 0.75078 0.50156 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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