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Tm(Pd2Pt)4

Alexandria ALEX

Alex-ID: agm097634503 · Space group: P1 (#1)

Basic Information

Formula
Tm(Pd2Pt)4
Alex-ID
agm097634503
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
208.02
ų
Cell a
4.9366
Å
Cell b
6.3183
Å
Cell c
7.4460
Å
α angle
64.87
°
β angle
90.12
°
γ angle
97.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(Pd2Pt)4
Tm
1.00 · 7.7%
Pd
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.2932
eV/atom
Corrected total energy
-74.1777
eV
Raw total energy
-74.1777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.8780
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_915_spg6

Decomposition

Pd3Pt2 TmPt3 Pd

Computed at

2025-06-18 02:20:01

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: agm097634503).

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 agm097634503
data_agm097634503
_cell_length_a     4.93660
_cell_length_b     6.31829
_cell_length_c     7.44601
_cell_angle_alpha  64.87213
_cell_angle_beta   90.11636
_cell_angle_gamma  97.63467
_cell_volume       208.02069
_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 0.50150 0.84629 0.99817 1.00000
  Pd1 Pd 0.57901 0.31722 0.68786 1.00000
  Pd2 Pd 0.73123 0.23635 0.08020 1.00000
  Pd3 Pd 0.81671 0.69124 0.77366 1.00000
  Pd4 Pd 0.41911 0.37286 0.31025 1.00000
  Pd5 Pd 0.26744 0.45551 0.92230 1.00000
  Pd6 Pd 0.88291 0.15488 0.46670 1.00000
  Pd7 Pd 0.34359 0.91588 0.61364 1.00000
  Pd8 Pd 0.65394 0.77377 0.38577 1.00000
  Pt1 Pt 0.03925 0.08327 0.83920 1.00000
  Pt2 Pt 0.18395 0.99897 0.22778 1.00000
  Pt3 Pt 0.96324 0.61520 0.16047 1.00000
  Pt4 Pt 0.11812 0.53857 0.53399 1.00000
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