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Tm3PdPt2

Alexandria ALEX

Alex-ID: agm005707413 · Space group: Cmmm (#65)

Basic Information

Formula
Tm3PdPt2
Alex-ID
agm005707413
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
123.42
ų
Cell a
3.4484
Å
Cell b
4.8872
Å
Cell c
7.7203
Å
α angle
108.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3PdPt2
Tm
3.00 · 50.0%
Pd
1.00 · 16.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.1673
eV/atom
Corrected total energy
-37.7874
eV
Raw total energy
-37.7874
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2318
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_570_spg65

Decomposition

Tm2PdPt TmPt

Computed at

2023-08-24 04:43:44.693179

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: agm005707413).

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 agm005707413
data_agm005707413
_cell_length_a     3.44837
_cell_length_b     4.88718
_cell_length_c     7.72027
_cell_angle_alpha  108.45240
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00001
_cell_volume       123.41913
_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 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.83128 0.66257 1.00000
  Tm3 Tm 0.50000 0.16872 0.33743 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.33609 0.67217 1.00000
  Pt2 Pt 1.00000 0.66391 0.32783 1.00000
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