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Ba2TlInPd4

Alexandria ALEX

Alex-ID: agm034807433 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2TlInPd4
Alex-ID
agm034807433
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
214.30
ų
Cell a
11.2658
Å
Cell b
11.2658
Å
Cell c
11.2658
Å
α angle
24.39
°
β angle
24.39
°
γ angle
24.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2TlInPd4
Ba
2.00 · 25.0%
Tl
1.00 · 12.5%
In
1.00 · 12.5%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-0.5413
eV/atom
Corrected total energy
-34.0831
eV
Raw total energy
-34.0831
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0477
eV
DOS at Fermi level
4.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

Ba(TlPd)2 BaInPd2 BaPd2

Computed at

2024-11-08 15:15:02.584234

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: agm034807433).

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 agm034807433
data_agm034807433
_cell_length_a     11.26580
_cell_length_b     11.26580
_cell_length_c     11.26580
_cell_angle_alpha  24.38729
_cell_angle_beta   24.38729
_cell_angle_gamma  24.38729
_cell_volume       214.29674
_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 0.75008 0.75008 0.75008 1.00000
  Ba2 Ba 0.24992 0.24992 0.24992 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.34867 0.34867 0.34867 1.00000
  Pd2 Pd 0.84777 0.84777 0.84777 1.00000
  Pd3 Pd 0.15223 0.15223 0.15223 1.00000
  Pd4 Pd 0.65133 0.65133 0.65133 1.00000
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