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Ba(Tl2Pd)4

Alexandria ALEX

Alex-ID: agm003671111 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba(Tl2Pd)4
Alex-ID
agm003671111
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
314.99
ų
Cell a
6.0317
Å
Cell b
7.8306
Å
Cell c
7.8306
Å
α angle
81.47
°
β angle
67.35
°
γ angle
67.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Tl2Pd)4
Ba
1.00 · 7.7%
Tl
8.00 · 61.5%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.1671
eV/atom
Corrected total energy
-43.7966
eV
Raw total energy
-43.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
4.7044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2_spg139

Decomposition

TlPd BaTl4Pd Tl

Computed at

2022-04-21 07:49:19.213334

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: agm003671111).

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 agm003671111
data_agm003671111
_cell_length_a     6.03167
_cell_length_b     7.83062
_cell_length_c     7.83062
_cell_angle_alpha  81.46996
_cell_angle_beta   67.34796
_cell_angle_gamma  67.34796
_cell_volume       314.99428
_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 0.00000 1.00000
  Tl1 Tl 0.00000 0.34096 0.65904 1.00000
  Tl2 Tl 0.00000 0.65904 0.34096 1.00000
  Tl3 Tl 0.34096 0.65904 0.65904 1.00000
  Tl4 Tl 0.65904 0.34096 0.34096 1.00000
  Tl5 Tl 0.50000 0.77818 0.22182 1.00000
  Tl6 Tl 0.50000 0.22182 0.77818 1.00000
  Tl7 Tl 0.27818 0.22182 0.22182 1.00000
  Tl8 Tl 0.72182 0.77818 0.77818 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
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