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HEAS Data Platform · Materials Science Database

Ba3Tl8Pd3

Alexandria ALEX

Alex-ID: agm003376752 · Space group: Immm (#71)

Basic Information

Formula
Ba3Tl8Pd3
Alex-ID
agm003376752
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
417.86
ų
Cell a
4.9380
Å
Cell b
9.6361
Å
Cell c
9.6361
Å
α angle
74.23
°
β angle
75.15
°
γ angle
75.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Tl8Pd3
Ba
3.00 · 21.4%
Tl
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.3210
eV/atom
Corrected total energy
-44.7715
eV
Raw total energy
-44.7715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0485
eV
DOS at Fermi level
5.5295
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_32_spg71

Decomposition

BaTl2Pd BaTl4Pd

Computed at

2022-02-09 00:19:49.647052

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: agm003376752).

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 agm003376752
data_agm003376752
_cell_length_a     4.93797
_cell_length_b     9.63609
_cell_length_c     9.63609
_cell_angle_alpha  74.22998
_cell_angle_beta   75.15395
_cell_angle_gamma  75.15395
_cell_volume       417.85580
_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 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.83939 0.16061 0.16061 1.00000
  Ba3 Ba 0.16061 0.83939 0.83939 1.00000
  Tl1 Tl 0.60711 0.10367 0.68211 1.00000
  Tl2 Tl 0.39289 0.89633 0.31789 1.00000
  Tl3 Tl 0.60711 0.68211 0.10367 1.00000
  Tl4 Tl 0.39289 0.31789 0.89633 1.00000
  Tl5 Tl 0.81926 0.82338 0.53810 1.00000
  Tl6 Tl 0.18074 0.17662 0.46190 1.00000
  Tl7 Tl 0.81926 0.53810 0.82338 1.00000
  Tl8 Tl 0.18074 0.46190 0.17662 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.73760 0.26240 1.00000
  Pd3 Pd 0.00000 0.26240 0.73760 1.00000
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