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Tl2Cu2Pd5

Alexandria ALEX

Alex-ID: agm003317005 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Cu2Pd5
Alex-ID
agm003317005
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.92
ų
Cell a
4.1420
Å
Cell b
7.3677
Å
Cell c
6.2968
Å
α angle
124.48
°
β angle
90.00
°
γ angle
106.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Cu2Pd5
Tl
2.00 · 22.2%
Cu
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1042
eV/atom
Formation energy
-0.0704
eV/atom
Corrected total energy
-39.6501
eV
Raw total energy
-39.6501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
3.3524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

Cu2Pd Tl2Pd3 TlPd3

Computed at

2022-01-19 18:02:53.758712

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: agm003317005).

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 agm003317005
data_agm003317005
_cell_length_a     4.14203
_cell_length_b     7.36772
_cell_length_c     6.29680
_cell_angle_alpha  124.47635
_cell_angle_beta   90.00000
_cell_angle_gamma  106.32543
_cell_volume       148.91655
_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 0.34726 0.69451 0.69103 1.00000
  Tl2 Tl 0.65274 0.30549 0.30897 1.00000
  Cu1 Cu 0.21779 0.43557 0.07761 1.00000
  Cu2 Cu 0.78221 0.56443 0.92239 1.00000
  Pd1 Pd 0.43363 0.86727 0.22243 1.00000
  Pd2 Pd 0.56637 0.13273 0.77757 1.00000
  Pd3 Pd 0.11786 0.23573 0.56649 1.00000
  Pd4 Pd 0.88214 0.76427 0.43351 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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