Navigation

HEAS Data Platform · Materials Science Database

Tm3(Cu2Pd)2

Alexandria ALEX

Alex-ID: agm005606545 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(Cu2Pd)2
Alex-ID
agm005606545
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.97
ų
Cell a
4.3252
Å
Cell b
5.5157
Å
Cell c
8.0864
Å
α angle
71.43
°
β angle
74.49
°
γ angle
66.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(Cu2Pd)2
Tm
3.00 · 33.3%
Cu
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0666
eV/atom
Formation energy
-0.4589
eV/atom
Corrected total energy
-44.5704
eV
Raw total energy
-44.5704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_272_spg12

Decomposition

Tm2Cu7 Tm3Pd4 TmPd

Computed at

2023-06-27 00:04:50.666658

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: agm005606545).

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 agm005606545
data_agm005606545
_cell_length_a     4.32518
_cell_length_b     5.51570
_cell_length_c     8.08645
_cell_angle_alpha  71.43377
_cell_angle_beta   74.48837
_cell_angle_gamma  66.91607
_cell_volume       165.96698
_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 0.32672 0.68929 0.65727 1.00000
  Tm2 Tm 0.00000 0.00000 0.00000 1.00000
  Tm3 Tm 0.67328 0.31071 0.34273 1.00000
  Cu1 Cu 0.27534 0.40183 0.04750 1.00000
  Cu2 Cu 0.72466 0.59817 0.95250 1.00000
  Cu3 Cu 0.03935 0.30299 0.61831 1.00000
  Cu4 Cu 0.96065 0.69701 0.38169 1.00000
  Pd1 Pd 0.39717 0.93890 0.26677 1.00000
  Pd2 Pd 0.60283 0.06110 0.73323 1.00000
Get direct link