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Ba2Tl3Pd2

Alexandria ALEX

Alex-ID: agm009673573 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Tl3Pd2
Alex-ID
agm009673573
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.97
ų
Cell a
6.2422
Å
Cell b
6.2422
Å
Cell c
7.9839
Å
α angle
82.19
°
β angle
82.19
°
γ angle
42.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Tl3Pd2
Ba
2.00 · 28.6%
Tl
3.00 · 42.9%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.3829
eV/atom
Corrected total energy
-24.0102
eV
Raw total energy
-24.0102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_23_spg12

Decomposition

BaTl2Pd BaTlPd

Computed at

2024-03-07 11:54:16.314881

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: agm009673573).

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 agm009673573
data_agm009673573
_cell_length_a     6.24218
_cell_length_b     6.24218
_cell_length_c     7.98394
_cell_angle_alpha  82.19175
_cell_angle_beta   82.19175
_cell_angle_gamma  42.76508
_cell_volume       208.96963
_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 0.62414 0.62414 0.65520 1.00000
  Ba2 Ba 0.37586 0.37586 0.34480 1.00000
  Tl1 Tl 0.31423 0.31423 0.85218 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Tl3 Tl 0.68577 0.68577 0.14782 1.00000
  Pd1 Pd 0.08007 0.08007 0.34881 1.00000
  Pd2 Pd 0.91993 0.91993 0.65119 1.00000
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