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Ce3Tl3CuPd2

Alexandria ALEX

Alex-ID: agm033126236 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3Tl3CuPd2
Alex-ID
agm033126236
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
212.15
ų
Cell a
7.8350
Å
Cell b
7.8350
Å
Cell c
3.9905
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Tl3CuPd2
Ce
3.00 · 33.3%
Tl
3.00 · 33.3%
Cu
1.00 · 11.1%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-0.4486
eV/atom
Corrected total energy
-43.4839
eV
Raw total energy
-43.4839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
18.2424
Total magnetisation
2.0311
μB

Additional Information

Prototype ID

AB2C3D3_46_spg189

Decomposition

CeCu3 Ce2TlPd2 CeTl3

Computed at

2025-01-03 00:55:17

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: agm033126236).

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 agm033126236
data_agm033126236
_cell_length_a     7.83498
_cell_length_b     7.83498
_cell_length_c     3.99054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       212.14761
_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
  Ce1 Ce 0.41200 0.00000 0.00000 1.00000
  Ce2 Ce 0.58800 0.58800 0.00000 1.00000
  Ce3 Ce 0.00000 0.41200 0.00000 1.00000
  Tl1 Tl 0.00000 0.74779 0.50000 1.00000
  Tl2 Tl 0.25221 0.25221 0.50000 1.00000
  Tl3 Tl 0.74779 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.66667 0.33333 0.50000 1.00000
  Pd2 Pd 0.33333 0.66667 0.50000 1.00000
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