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Tm(CuPd3)2

Alexandria ALEX

Alex-ID: agm003484479 · Space group: Immm (#71)

Basic Information

Formula
Tm(CuPd3)2
Alex-ID
agm003484479
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
289.12
ų
Cell a
7.2346
Å
Cell b
7.2346
Å
Cell c
7.2346
Å
α angle
103.74
°
β angle
110.97
°
γ angle
113.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(CuPd3)2
Tm
2.00 · 11.1%
Cu
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1471
eV/atom
Formation energy
-0.2962
eV/atom
Corrected total energy
-93.2291
eV
Raw total energy
-93.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
9.1137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

CuPd2 TmPd5 TmCu2Pd5

Computed at

2022-02-24 09:34:31.962117

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: agm003484479).

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 agm003484479
data_agm003484479
_cell_length_a     7.23462
_cell_length_b     7.23462
_cell_length_c     7.23462
_cell_angle_alpha  103.73649
_cell_angle_beta   110.96999
_cell_angle_gamma  113.87009
_cell_volume       289.12435
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.37274 0.87274 1.00000
  Cu2 Cu 0.50000 0.62726 0.12726 1.00000
  Cu3 Cu 0.64133 0.00000 0.64133 1.00000
  Cu4 Cu 0.35867 0.00000 0.35867 1.00000
  Pd1 Pd 0.50812 0.71316 0.79496 1.00000
  Pd2 Pd 0.49188 0.28684 0.20504 1.00000
  Pd3 Pd 0.08179 0.28684 0.79495 1.00000
  Pd4 Pd 0.91821 0.71316 0.20505 1.00000
  Pd5 Pd 0.78584 0.75076 0.53660 1.00000
  Pd6 Pd 0.21416 0.24924 0.46340 1.00000
  Pd7 Pd 0.21416 0.75076 0.96492 1.00000
  Pd8 Pd 0.78584 0.24924 0.03508 1.00000
  Pd9 Pd 0.72600 0.41078 0.68478 1.00000
  Pd10 Pd 0.27400 0.58922 0.31522 1.00000
  Pd11 Pd 0.27400 0.95878 0.68478 1.00000
  Pd12 Pd 0.72600 0.04122 0.31522 1.00000
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