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Tm(CuPd2)4

Alexandria ALEX

Alex-ID: agm097907186 · Space group: P1 (#1)

Basic Information

Formula
Tm(CuPd2)4
Alex-ID
agm097907186
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
202.59
ų
Cell a
4.3866
Å
Cell b
7.2504
Å
Cell c
6.9674
Å
α angle
113.88
°
β angle
89.06
°
γ angle
90.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(CuPd2)4
Tm
1.00 · 7.7%
Cu
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1191
eV/atom
Formation energy
-0.2118
eV/atom
Corrected total energy
-65.4073
eV
Raw total energy
-65.4073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1156_spg38

Decomposition

CuPd2 CuPd TmCu2Pd5

Computed at

2025-06-13 23:00:10

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: agm097907186).

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 agm097907186
data_agm097907186
_cell_length_a     4.38658
_cell_length_b     7.25043
_cell_length_c     6.96743
_cell_angle_alpha  113.88079
_cell_angle_beta   89.06069
_cell_angle_gamma  90.88822
_cell_volume       202.58865
_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 0.27677 0.93665 0.09475 1.00000
  Cu1 Cu 0.76705 0.97085 0.80783 1.00000
  Cu2 Cu 0.27785 0.47902 0.77514 1.00000
  Cu3 Cu 0.75944 0.55436 0.54129 1.00000
  Cu4 Cu 0.27326 0.04801 0.51761 1.00000
  Pd1 Pd 0.26756 0.20072 0.91181 1.00000
  Pd2 Pd 0.77676 0.66211 0.95359 1.00000
  Pd3 Pd 0.27007 0.60876 0.19592 1.00000
  Pd4 Pd 0.25789 0.33209 0.37862 1.00000
  Pd5 Pd 0.26281 0.76695 0.64824 1.00000
  Pd6 Pd 0.77444 0.25105 0.65175 1.00000
  Pd7 Pd 0.76547 0.35320 0.13590 1.00000
  Pd8 Pd 0.77063 0.83623 0.38753 1.00000
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