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Ta5Pt4Rh

Alexandria ALEX

Alex-ID: agm006111985 · Space group: P4/mmm (#123)

Basic Information

Formula
Ta5Pt4Rh
Alex-ID
agm006111985
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
163.35
ų
Cell a
2.8303
Å
Cell b
2.8303
Å
Cell c
20.3929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5Pt4Rh
Ta
5.00 · 50.0%
Pt
4.00 · 40.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.6094
eV/atom
Corrected total energy
-97.0612
eV
Raw total energy
-97.0612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
4.5335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_148_spg123

Decomposition

Ta2PtRh TaPt

Computed at

2023-10-17 22:56:25

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: agm006111985).

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 agm006111985
data_agm006111985
_cell_length_a     2.83025
_cell_length_b     2.83025
_cell_length_c     20.39294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       163.35419
_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
  Ta1 Ta 0.50000 0.50000 0.09568 1.00000
  Ta2 Ta 0.50000 0.50000 0.29813 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ta4 Ta 0.50000 0.50000 0.70187 1.00000
  Ta5 Ta 0.50000 0.50000 0.90432 1.00000
  Pt1 Pt 0.00000 0.00000 0.19821 1.00000
  Pt2 Pt 0.00000 0.00000 0.39924 1.00000
  Pt3 Pt 0.00000 0.00000 0.60076 1.00000
  Pt4 Pt 0.00000 0.00000 0.80179 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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