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TlBiPd5

Alexandria ALEX

Alex-ID: agm003760740 · Space group: C2/c (#15)

Basic Information

Formula
TlBiPd5
Alex-ID
agm003760740
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.58
ų
Cell a
5.3268
Å
Cell b
5.3268
Å
Cell c
9.7242
Å
α angle
104.50
°
β angle
104.50
°
γ angle
94.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlBiPd5
Tl
2.00 · 14.3%
Bi
2.00 · 14.3%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
-0.1793
eV/atom
Corrected total energy
-66.9328
eV
Raw total energy
-66.9328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
7.9232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Tl2Pd3 TlBiPd6 BiPd

Computed at

2022-04-19 19:45:31.960467

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: agm003760740).

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 agm003760740
data_agm003760740
_cell_length_a     5.32677
_cell_length_b     5.32677
_cell_length_c     9.72416
_cell_angle_alpha  104.50114
_cell_angle_beta   104.50114
_cell_angle_gamma  94.61983
_cell_volume       255.58009
_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 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.50003 0.49997 0.25000 1.00000
  Bi2 Bi 0.49997 0.50003 0.75000 1.00000
  Pd1 Pd 0.97658 0.61267 0.15562 1.00000
  Pd2 Pd 0.23114 0.54319 0.46196 1.00000
  Pd3 Pd 0.61267 0.97658 0.65562 1.00000
  Pd4 Pd 0.84944 0.15056 0.25000 1.00000
  Pd5 Pd 0.45681 0.76886 0.03804 1.00000
  Pd6 Pd 0.54319 0.23114 0.96196 1.00000
  Pd7 Pd 0.15056 0.84944 0.75000 1.00000
  Pd8 Pd 0.38733 0.02342 0.34438 1.00000
  Pd9 Pd 0.76886 0.45681 0.53804 1.00000
  Pd10 Pd 0.02342 0.38733 0.84438 1.00000
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