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Tm4(PdPt)3

Alexandria ALEX

Alex-ID: agm005680107 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Tm4(PdPt)3
Alex-ID
agm005680107
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
405.09
ų
Cell a
8.0735
Å
Cell b
8.0735
Å
Cell c
8.0735
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4(PdPt)3
Tm
8.00 · 40.0%
Pd
6.00 · 30.0%
Pt
6.00 · 30.0%

Energy & Stability

Energy above hull
0.2790
eV/atom
Formation energy
-0.8728
eV/atom
Corrected total energy
-120.9122
eV
Raw total energy
-120.9122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0716
eV
DOS at Fermi level
5.6172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

TmPd3 TmPt

Computed at

2023-06-29 08:48:19.700459

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: agm005680107).

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 agm005680107
data_agm005680107
_cell_length_a     8.07345
_cell_length_b     8.07345
_cell_length_c     8.07345
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       405.09432
_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 0.00000 0.25604 1.00000
  Tm2 Tm 0.50000 0.25604 0.50000 1.00000
  Tm3 Tm 0.74396 0.24396 0.24396 1.00000
  Tm4 Tm 0.00000 0.00000 0.75604 1.00000
  Tm5 Tm 0.75604 0.50000 1.00000 1.00000
  Tm6 Tm 0.50000 0.75604 0.50000 1.00000
  Tm7 Tm 0.25604 0.50000 1.00000 1.00000
  Tm8 Tm 0.24396 0.74396 0.74396 1.00000
  Pd1 Pd 0.62500 0.75000 0.87500 1.00000
  Pd2 Pd 0.87500 0.25000 0.62500 1.00000
  Pd3 Pd 0.12500 0.37500 0.25000 1.00000
  Pd4 Pd 0.37500 0.12500 0.75000 1.00000
  Pd5 Pd 0.25000 0.87500 0.12500 1.00000
  Pd6 Pd 0.75000 0.62500 0.37500 1.00000
  Pt1 Pt 0.12500 0.75000 0.37500 1.00000
  Pt2 Pt 0.37500 0.25000 0.12500 1.00000
  Pt3 Pt 0.62500 0.87500 0.25000 1.00000
  Pt4 Pt 0.87500 0.62500 0.75000 1.00000
  Pt5 Pt 0.25000 0.37500 0.62500 1.00000
  Pt6 Pt 0.75000 0.12500 0.87500 1.00000
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