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Th2Cu2Pd3

Alexandria ALEX

Alex-ID: agm010082425 · Space group: C2/m (#12)

Basic Information

Formula
Th2Cu2Pd3
Alex-ID
agm010082425
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.83
ų
Cell a
5.4359
Å
Cell b
5.4359
Å
Cell c
6.5293
Å
α angle
76.95
°
β angle
103.05
°
γ angle
132.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Cu2Pd3
Th
2.00 · 28.6%
Cu
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
-0.5808
eV/atom
Corrected total energy
-42.8090
eV
Raw total energy
-42.8090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
4.1572
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

ThCu4Pd Th3Pd5

Computed at

2025-05-01 20:34:25

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: agm010082425).

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 agm010082425
data_agm010082425
_cell_length_a     5.43587
_cell_length_b     5.43587
_cell_length_c     6.52928
_cell_angle_alpha  76.94651
_cell_angle_beta   103.05349
_cell_angle_gamma  132.96607
_cell_volume       136.82924
_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
  Th1 Th 0.37323 0.62677 0.22900 1.00000
  Th2 Th 0.62677 0.37323 0.77100 1.00000
  Cu1 Cu 0.10497 0.89503 0.42380 1.00000
  Cu2 Cu 0.89503 0.10497 0.57620 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.32920 0.67080 0.76058 1.00000
  Pd3 Pd 0.67080 0.32920 0.23942 1.00000
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