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TmPd3Pt

Alexandria ALEX

Alex-ID: agm005757201 · Space group: P2/c (#13)

Basic Information

Formula
TmPd3Pt
Alex-ID
agm005757201
Elements
3
Sites
10
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
178.74
ų
Cell a
5.1203
Å
Cell b
5.3642
Å
Cell c
7.8775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
55.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmPd3Pt
Tm
2.00 · 20.0%
Pd
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.6019
eV/atom
Corrected total energy
-58.2953
eV
Raw total energy
-58.2953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_7315_spg13

Decomposition

Tm2PdPt5 Tm2Pd5Pt TmPd8

Computed at

2023-07-05 09:17:01.114933

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: agm005757201).

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 agm005757201
data_agm005757201
_cell_length_a     5.12028
_cell_length_b     5.36425
_cell_length_c     7.87753
_cell_angle_alpha  90.00006
_cell_angle_beta   89.99980
_cell_angle_gamma  55.70057
_cell_volume       178.74233
_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 0.00000 0.70501 1.00000
  Tm2 Tm 1.00000 0.50000 0.29499 1.00000
  Pd1 Pd 0.33233 0.85190 0.37398 1.00000
  Pd2 Pd 0.16767 0.64810 0.62602 1.00000
  Pd3 Pd 0.83233 0.35189 0.62602 1.00000
  Pd4 Pd 0.66767 0.14811 0.37398 1.00000
  Pd5 Pd 0.00000 1.00000 0.92351 1.00000
  Pd6 Pd 0.50000 0.50000 0.07649 1.00000
  Pt1 Pt 0.50000 1.00000 0.08090 1.00000
  Pt2 Pt 0.00000 0.50000 0.91910 1.00000
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