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Tm3Cu3Pd2

Alexandria ALEX

Alex-ID: agm003330867 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Tm3Cu3Pd2
Alex-ID
agm003330867
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.79
ų
Cell a
4.0024
Å
Cell b
5.4362
Å
Cell c
15.1653
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Cu3Pd2
Tm
6.00 · 37.5%
Cu
6.00 · 37.5%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.5203
eV/atom
Corrected total energy
-80.8850
eV
Raw total energy
-80.8850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.1934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_10_spg63

Decomposition

Tm2Cu7 TmCu2 TmPd

Computed at

2022-01-22 18:15:32.501076

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: agm003330867).

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 agm003330867
data_agm003330867
_cell_length_a     4.00240
_cell_length_b     5.43622
_cell_length_c     15.16530
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.59993
_cell_volume       306.79392
_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 0.92380 0.84759 0.39603 1.00000
  Tm2 Tm 0.07620 0.15241 0.89603 1.00000
  Tm3 Tm 0.92380 0.84759 0.10397 1.00000
  Tm4 Tm 0.07620 0.15241 0.60397 1.00000
  Tm5 Tm 0.65027 0.30053 0.25000 1.00000
  Tm6 Tm 0.34973 0.69947 0.75000 1.00000
  Cu1 Cu 0.61493 0.22986 0.46791 1.00000
  Cu2 Cu 0.38507 0.77014 0.96791 1.00000
  Cu3 Cu 0.61493 0.22986 0.03209 1.00000
  Cu4 Cu 0.38507 0.77014 0.53209 1.00000
  Cu5 Cu 0.36965 0.73931 0.25000 1.00000
  Cu6 Cu 0.63035 0.26069 0.75000 1.00000
  Pd1 Pd 0.78479 0.56957 0.88678 1.00000
  Pd2 Pd 0.21521 0.43043 0.38678 1.00000
  Pd3 Pd 0.78479 0.56957 0.61322 1.00000
  Pd4 Pd 0.21521 0.43043 0.11322 1.00000
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