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Ba3Ca5Te8

Alexandria ALEX

Alex-ID: agm009083567 · Space group: R-3m (#166)

Basic Information

Formula
Ba3Ca5Te8
Alex-ID
agm009083567
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
592.39
ų
Cell a
9.4332
Å
Cell b
9.4332
Å
Cell c
9.4332
Å
α angle
59.91
°
β angle
59.91
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Ca5Te8
Ba
3.00 · 18.8%
Ca
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.6689
eV/atom
Corrected total energy
-67.6142
eV
Raw total energy
-67.6142
eV

Electronic Structure

Indirect band gap
1.4310
eV
Direct band gap
1.4310
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_29_spg166

Decomposition

CaTe BaTe

Computed at

2024-05-09 11:18:15.837920

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: agm009083567).

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 agm009083567
data_agm009083567
_cell_length_a     9.43316
_cell_length_b     9.43316
_cell_length_c     9.43316
_cell_angle_alpha  59.91396
_cell_angle_beta   59.91396
_cell_angle_gamma  59.91396
_cell_volume       592.38983
_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 0.00000 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.50000 0.00000 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.73238 0.24997 0.24997 1.00000
  Te2 Te 0.24997 0.73238 0.24997 1.00000
  Te3 Te 0.24997 0.24997 0.73238 1.00000
  Te4 Te 0.74101 0.74101 0.74101 1.00000
  Te5 Te 0.26762 0.75003 0.75003 1.00000
  Te6 Te 0.75003 0.26762 0.75003 1.00000
  Te7 Te 0.75003 0.75003 0.26762 1.00000
  Te8 Te 0.25899 0.25899 0.25899 1.00000
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