BaTl2(Te2Pd)3

Alexandria ALEX

Alex-ID: agm071190141 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula

BaTl2(Te2Pd)3

Alex-ID

agm071190141

Elements

Sites

Space group

P4_332 (#212)

Crystal system

cubic

Volume

1,653.31

Å³

Cell a

11.8246

Cell b

11.8246

Cell c

11.8246

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

BaTl2(Te2Pd)3

4.00 · 8.3%

8.00 · 16.7%

24.00 · 50.0%

12.00 · 25.0%

Energy & Stability

Energy above hull

0.2223

eV/atom

Formation energy

-0.3767

eV/atom

Corrected total energy

-182.4190

Raw total energy

-182.4190

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0348

DOS at Fermi level

31.5950

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3D6_643_spg212

Decomposition

TlTe3Pd2 Te2Pd BaTe Tl2Te

Computed at

2024-08-07 06:27:02.608212

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: agm071190141).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm071190141
data_agm071190141
_cell_length_a     11.82456
_cell_length_b     11.82456
_cell_length_c     11.82456
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1653.31099
_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 0.12500 0.12500 0.12500 1.00000
  Ba2 Ba 0.37500 0.87500 0.62500 1.00000
  Ba3 Ba 0.87500 0.62500 0.37500 1.00000
  Ba4 Ba 0.62500 0.37500 0.87500 1.00000
  Tl1 Tl 0.89046 0.89046 0.89046 1.00000
  Tl2 Tl 0.60954 0.10954 0.39046 1.00000
  Tl3 Tl 0.10954 0.39046 0.60954 1.00000
  Tl4 Tl 0.39046 0.60954 0.10954 1.00000
  Tl5 Tl 0.14046 0.64046 0.85954 1.00000
  Tl6 Tl 0.35954 0.35954 0.35954 1.00000
  Tl7 Tl 0.64046 0.85954 0.14046 1.00000
  Tl8 Tl 0.85954 0.14046 0.64046 1.00000
  Te1 Te 0.58304 0.60942 0.33504 1.00000
  Te2 Te 0.91696 0.39058 0.83504 1.00000
  Te3 Te 0.41696 0.10942 0.16496 1.00000
  Te4 Te 0.08304 0.89058 0.66496 1.00000
  Te5 Te 0.33504 0.58304 0.60942 1.00000
  Te6 Te 0.83504 0.91696 0.39058 1.00000
  Te7 Te 0.16496 0.41696 0.10942 1.00000
  Te8 Te 0.66496 0.08304 0.89058 1.00000
  Te9 Te 0.60942 0.33504 0.58304 1.00000
  Te10 Te 0.39058 0.83504 0.91696 1.00000
  Te11 Te 0.10942 0.16496 0.41696 1.00000
  Te12 Te 0.89058 0.66496 0.08304 1.00000
  Te13 Te 0.85942 0.33304 0.41496 1.00000
  Te14 Te 0.64058 0.66696 0.91496 1.00000
  Te15 Te 0.35942 0.16696 0.58504 1.00000
  Te16 Te 0.14058 0.83304 0.08504 1.00000
  Te17 Te 0.83304 0.08504 0.14058 1.00000
  Te18 Te 0.16696 0.58504 0.35942 1.00000
  Te19 Te 0.66696 0.91496 0.64058 1.00000
  Te20 Te 0.33304 0.41496 0.85942 1.00000
  Te21 Te 0.58504 0.35942 0.16696 1.00000
  Te22 Te 0.08504 0.14058 0.83304 1.00000
  Te23 Te 0.41496 0.85942 0.33304 1.00000
  Te24 Te 0.91496 0.64058 0.66696 1.00000
  Pd1 Pd 0.12500 0.35219 0.89781 1.00000
  Pd2 Pd 0.37500 0.64781 0.39781 1.00000
  Pd3 Pd 0.87500 0.85219 0.60219 1.00000
  Pd4 Pd 0.62500 0.14781 0.10219 1.00000
  Pd5 Pd 0.89781 0.12500 0.35219 1.00000
  Pd6 Pd 0.39781 0.37500 0.64781 1.00000
  Pd7 Pd 0.60219 0.87500 0.85219 1.00000
  Pd8 Pd 0.10219 0.62500 0.14781 1.00000
  Pd9 Pd 0.35219 0.89781 0.12500 1.00000
  Pd10 Pd 0.64781 0.39781 0.37500 1.00000
  Pd11 Pd 0.85219 0.60219 0.87500 1.00000
  Pd12 Pd 0.14781 0.10219 0.62500 1.00000

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