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BaTl4Pd

Alexandria ALEX

Alex-ID: agm002234366 · Space group: Cmcm (#63)

Basic Information

Formula
BaTl4Pd
Alex-ID
agm002234366
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
346.91
ų
Cell a
4.8604
Å
Cell b
7.7914
Å
Cell c
9.4824
Å
α angle
90.00
°
β angle
104.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl4Pd
Tl
8.00 · 66.7%
Ba
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-36.7702
eV
Raw total energy
-36.7702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.5941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_5_spg63

Decomposition

BaTl4Pd

Computed at

2018-07-21 17:29:33

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: agm002234366).

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 agm002234366
data_agm002234366
_cell_length_a     4.86039
_cell_length_b     7.79137
_cell_length_c     9.48244
_cell_angle_alpha  90.00000
_cell_angle_beta   104.96819
_cell_angle_gamma  90.00000
_cell_volume       346.90711
_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
  Tl1 Tl 0.68469 0.04863 0.37161 1.00000
  Tl2 Tl 0.31531 0.95137 0.62839 1.00000
  Tl3 Tl 0.31531 0.54863 0.62839 1.00000
  Tl4 Tl 0.68469 0.45137 0.37161 1.00000
  Tl5 Tl 0.07191 0.25000 0.14261 1.00000
  Tl6 Tl 0.92809 0.75000 0.85739 1.00000
  Tl7 Tl 0.50000 0.00000 0.00000 1.00000
  Tl8 Tl 0.50000 0.50000 0.00000 1.00000
  Ba1 Ba 0.87684 0.25000 0.75121 1.00000
  Ba2 Ba 0.12316 0.75000 0.24879 1.00000
  Pd1 Pd 0.22252 0.25000 0.44747 1.00000
  Pd2 Pd 0.77748 0.75000 0.55253 1.00000
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