Navigation

HEAS Data Platform · Materials Science Database

Tm4Pd2Pt5

Alexandria ALEX

Alex-ID: agm005673986 · Space group: Fmmm (#69)

Basic Information

Formula
Tm4Pd2Pt5
Alex-ID
agm005673986
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
260.32
ų
Cell a
5.7206
Å
Cell b
5.8579
Å
Cell c
9.3499
Å
α angle
81.41
°
β angle
72.19
°
γ angle
60.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Pd2Pt5
Tm
4.00 · 36.4%
Pd
2.00 · 18.2%
Pt
5.00 · 45.5%

Energy & Stability

Energy above hull
0.5578
eV/atom
Formation energy
-0.5975
eV/atom
Corrected total energy
-65.2838
eV
Raw total energy
-65.2838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0177
eV
DOS at Fermi level
5.7585
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_482_spg69

Decomposition

Tm3Pt5 Tm2Pd5Pt Tm3Pt4

Computed at

2023-06-22 07:53:10.031096

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: agm005673986).

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 agm005673986
data_agm005673986
_cell_length_a     5.72062
_cell_length_b     5.85792
_cell_length_c     9.34991
_cell_angle_alpha  81.40936
_cell_angle_beta   72.18660
_cell_angle_gamma  60.77236
_cell_volume       260.32453
_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 0.78583 0.68020 0.74815 1.00000
  Tm2 Tm 0.21418 0.31980 0.25185 1.00000
  Tm3 Tm 0.53397 0.68020 0.25185 1.00000
  Tm4 Tm 0.46603 0.31980 0.74815 1.00000
  Pd1 Pd 0.75371 0.00000 0.49259 1.00000
  Pd2 Pd 0.24629 1.00000 0.50741 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.25000 0.50000 0.50000 1.00000
  Pt5 Pt 0.75000 0.50000 0.50000 1.00000
Get direct link