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Tl2BPd6

Alexandria ALEX

Alex-ID: agm002362007 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Tl2BPd6
Alex-ID
agm002362007
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
144.95
ų
Cell a
5.8964
Å
Cell b
5.8964
Å
Cell c
5.8963
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2BPd6
Tl
2.00 · 22.2%
B
1.00 · 11.1%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2869
eV/atom
Corrected total energy
-45.1493
eV
Raw total energy
-45.1493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Tl2BPd6

Computed at

2019-02-08 01:00:57

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: agm002362007).

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 agm002362007
data_agm002362007
_cell_length_a     5.89636
_cell_length_b     5.89638
_cell_length_c     5.89634
_cell_angle_alpha  59.99934
_cell_angle_beta   59.99956
_cell_angle_gamma  59.99953
_cell_volume       144.95451
_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 0.25000 0.25000 0.25000 1.00000
  Tl2 Tl 0.75000 0.75000 0.75000 1.00000
  B1 B 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.24665 0.75336 0.75335 1.00000
  Pd2 Pd 0.75335 0.75335 0.24665 1.00000
  Pd3 Pd 0.24665 0.75335 0.24665 1.00000
  Pd4 Pd 0.75335 0.24665 0.24665 1.00000
  Pd5 Pd 0.75335 0.24665 0.75335 1.00000
  Pd6 Pd 0.24665 0.24665 0.75335 1.00000
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