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TmPd5Pt6

Alexandria ALEX

Alex-ID: agm006134693 · Space group: Immm (#71)

Basic Information

Formula
TmPd5Pt6
Alex-ID
agm006134693
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
192.57
ų
Cell a
3.9804
Å
Cell b
7.4832
Å
Cell c
7.4832
Å
α angle
105.68
°
β angle
105.46
°
γ angle
105.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPd5Pt6
Tm
1.00 · 8.3%
Pt
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.3256
eV/atom
Corrected total energy
-70.8716
eV
Raw total energy
-70.8716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.9315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_46_spg71

Decomposition

Pd3Pt2 TmPt3 Pd

Computed at

2023-09-03 00:25:47.565636

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: agm006134693).

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 agm006134693
data_agm006134693
_cell_length_a     3.98043
_cell_length_b     7.48319
_cell_length_c     7.48318
_cell_angle_alpha  105.67861
_cell_angle_beta   105.46098
_cell_angle_gamma  105.46097
_cell_volume       192.57344
_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 0.00000 1.00000
  Pt1 Pt 0.25256 0.08456 0.42023 1.00000
  Pt2 Pt 0.74744 0.57977 0.91544 1.00000
  Pt3 Pt 0.75590 0.25562 0.25562 1.00000
  Pt4 Pt 0.24410 0.74438 0.74438 1.00000
  Pt5 Pt 0.25256 0.42023 0.08456 1.00000
  Pt6 Pt 0.74744 0.91544 0.57977 1.00000
  Pd1 Pd 0.50000 0.16674 0.83326 1.00000
  Pd2 Pd 0.00000 0.33366 0.66634 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 1.00000 0.66634 0.33366 1.00000
  Pd5 Pd 0.50000 0.83326 0.16674 1.00000
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