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Ba(Tl3Pd)2

Alexandria ALEX

Alex-ID: agm097971077 · Space group: P1 (#1)

Basic Information

Formula
Ba(Tl3Pd)2
Alex-ID
agm097971077
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
266.32
ų
Cell a
4.4099
Å
Cell b
5.4034
Å
Cell c
11.1817
Å
α angle
88.25
°
β angle
90.18
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Tl3Pd)2
Ba
1.00 · 11.1%
Tl
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.1613
eV/atom
Corrected total energy
-27.9581
eV
Raw total energy
-27.9581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1000
eV
DOS at Fermi level
4.5770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6253_spg8

Decomposition

TlPd BaTl4Pd Tl

Computed at

2025-04-07 05:41:58

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: agm097971077).

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 agm097971077
data_agm097971077
_cell_length_a     4.40994
_cell_length_b     5.40340
_cell_length_c     11.18174
_cell_angle_alpha  88.24966
_cell_angle_beta   90.17813
_cell_angle_gamma  90.03664
_cell_volume       266.32015
_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 0.28311 0.86395 0.45413 1.00000
  Tl1 Tl 0.79315 0.61449 0.02354 1.00000
  Tl2 Tl 0.80419 0.34626 0.59575 1.00000
  Tl3 Tl 0.78034 0.38386 0.30629 1.00000
  Tl4 Tl 0.27531 0.34519 0.81642 1.00000
  Tl5 Tl 0.28218 0.09604 0.11605 1.00000
  Tl6 Tl 0.71950 0.84025 0.74642 1.00000
  Pd1 Pd 0.77953 0.12477 0.95433 1.00000
  Pd2 Pd 0.78268 0.88519 0.23707 1.00000
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