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TcPdPt4

Alexandria ALEX

Alex-ID: agm005751482 · Space group: Pmmm (#47)

Basic Information

Formula
TcPdPt4
Alex-ID
agm005751482
Elements
3
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
91.92
ų
Cell a
2.7670
Å
Cell b
3.9646
Å
Cell c
8.3795
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TcPdPt4
Tc
1.00 · 16.7%
Pd
1.00 · 16.7%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-0.0815
eV/atom
Corrected total energy
-40.4001
eV
Raw total energy
-40.4001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6573
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1118_spg47

Decomposition

PdPt4 TcPdPt2 TcPt3

Computed at

2023-07-31 12:23:16.100385

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: agm005751482).

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 agm005751482
data_agm005751482
_cell_length_a     2.76698
_cell_length_b     3.96461
_cell_length_c     8.37951
_cell_angle_alpha  89.99953
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.92333
_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
  Tc1 Tc 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50001 0.33949 1.00000
  Pt2 Pt 0.50000 0.00001 0.17147 1.00000
  Pt3 Pt 0.00000 0.49999 0.66051 1.00000
  Pt4 Pt 0.50000 0.99999 0.82853 1.00000
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