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BaTl5Pd

Alexandria ALEX

Alex-ID: agm003762016 · Space group: P4/mmm (#123)

Basic Information

Formula
BaTl5Pd
Alex-ID
agm003762016
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
206.49
ų
Cell a
5.0101
Å
Cell b
5.0101
Å
Cell c
8.2263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl5Pd
Ba
1.00 · 14.3%
Tl
5.00 · 71.4%
Pd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0259
eV/atom
Formation energy
-0.2319
eV/atom
Corrected total energy
-20.5701
eV
Raw total energy
-20.5701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_3_spg123

Decomposition

BaTl4Pd Tl

Computed at

2022-04-19 19:12:53.923611

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: agm003762016).

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 agm003762016
data_agm003762016
_cell_length_a     5.01011
_cell_length_b     5.01011
_cell_length_c     8.22626
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.48875
_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 0.50000 0.00000 0.69032 1.00000
  Tl2 Tl 0.00000 0.50000 0.69032 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.00000 0.50000 0.30968 1.00000
  Tl5 Tl 0.50000 0.00000 0.30968 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
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