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Tl(CoPd3)4

Alexandria ALEX

Alex-ID: agm099415652 · Space group: P1 (#1)

Basic Information

Formula
Tl(CoPd3)4
Alex-ID
agm099415652
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.41
ų
Cell a
4.7721
Å
Cell b
7.3343
Å
Cell c
7.2989
Å
α angle
85.93
°
β angle
96.01
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CoPd3)4
Tl
1.00 · 5.9%
Co
4.00 · 23.5%
Pd
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0802
eV/atom
Formation energy
0.0258
eV/atom
Corrected total energy
-92.7371
eV
Raw total energy
-92.7371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
17.6109
Total magnetisation
10.6148
μB

Additional Information

Prototype ID

AB4C12_555_spg1

Decomposition

CoPd3 TlPd3 Co

Computed at

2025-04-14 16:17:21

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: agm099415652).

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 agm099415652
data_agm099415652
_cell_length_a     4.77206
_cell_length_b     7.33426
_cell_length_c     7.29889
_cell_angle_alpha  85.92904
_cell_angle_beta   96.00922
_cell_angle_gamma  90.10436
_cell_volume       253.40873
_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 0.55809 0.31315 0.86921 1.00000
  Co1 Co 0.92408 0.99079 0.97890 1.00000
  Co2 Co 0.85482 0.89573 0.64862 1.00000
  Co3 Co 0.75091 0.68816 0.92366 1.00000
  Co4 Co 0.14435 0.48815 0.39829 1.00000
  Pd1 Pd 0.39044 0.94879 0.80723 1.00000
  Pd2 Pd 0.44040 0.06796 0.15608 1.00000
  Pd3 Pd 0.67646 0.55538 0.57562 1.00000
  Pd4 Pd 0.61811 0.43320 0.22960 1.00000
  Pd5 Pd 0.08015 0.37019 0.05088 1.00000
  Pd6 Pd 0.49499 0.18955 0.50859 1.00000
  Pd7 Pd 0.26500 0.71777 0.10121 1.00000
  Pd8 Pd 0.32007 0.83546 0.45772 1.00000
  Pd9 Pd 0.02194 0.23977 0.68651 1.00000
  Pd10 Pd 0.96740 0.12976 0.33493 1.00000
  Pd11 Pd 0.19206 0.60723 0.74747 1.00000
  Pd12 Pd 0.80074 0.77896 0.27549 1.00000
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