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TiPt6Rh23

Alexandria ALEX

Alex-ID: agm006089413 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
TiPt6Rh23
Alex-ID
agm006089413
Elements
3
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
455.35
ų
Cell a
8.6355
Å
Cell b
8.6355
Å
Cell c
8.6355
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPt6Rh23
Ti
1.00 · 3.3%
Pt
6.00 · 20.0%
Rh
23.00 · 76.7%

Energy & Stability

Energy above hull
0.3048
eV/atom
Formation energy
0.1812
eV/atom
Corrected total energy
-208.0691
eV
Raw total energy
-208.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.4406
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB6C23_2_spg225

Decomposition

PtRh19 PtRh6 TiPt4Rh

Computed at

2023-08-07 10:27:48.233858

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: agm006089413).

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 agm006089413
data_agm006089413
_cell_length_a     8.63550
_cell_length_b     8.63550
_cell_length_c     8.63550
_cell_angle_alpha  59.99998
_cell_angle_beta   59.99997
_cell_angle_gamma  60.00004
_cell_volume       455.35190
_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
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.72532 0.72532 0.27468 1.00000
  Pt2 Pt 0.27468 0.27468 0.72532 1.00000
  Pt3 Pt 0.72532 0.27468 0.27468 1.00000
  Pt4 Pt 0.27468 0.72532 0.72532 1.00000
  Pt5 Pt 0.72532 0.27468 0.72532 1.00000
  Pt6 Pt 0.27468 0.72532 0.27468 1.00000
  Rh1 Rh 0.62661 0.12446 0.12446 1.00000
  Rh2 Rh 0.37339 0.87554 0.87554 1.00000
  Rh3 Rh 0.12446 0.12446 0.62661 1.00000
  Rh4 Rh 0.12446 0.12446 0.12446 1.00000
  Rh5 Rh 0.87554 0.87554 0.37339 1.00000
  Rh6 Rh 0.87554 0.87554 0.87554 1.00000
  Rh7 Rh 0.12446 0.62661 0.12446 1.00000
  Rh8 Rh 0.87554 0.37339 0.87554 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.00000 0.00000 0.50000 1.00000
  Rh11 Rh 0.50000 0.00000 0.00000 1.00000
  Rh12 Rh 0.00000 0.50000 0.50000 1.00000
  Rh13 Rh 0.50000 0.00000 0.50000 1.00000
  Rh14 Rh 0.00000 0.50000 0.00000 1.00000
  Rh15 Rh 0.95021 0.34993 0.34993 1.00000
  Rh16 Rh 0.04979 0.65007 0.65007 1.00000
  Rh17 Rh 0.34993 0.34993 0.95021 1.00000
  Rh18 Rh 0.34993 0.34993 0.34993 1.00000
  Rh19 Rh 0.65007 0.65007 0.04979 1.00000
  Rh20 Rh 0.65007 0.65007 0.65007 1.00000
  Rh21 Rh 0.34993 0.95021 0.34993 1.00000
  Rh22 Rh 0.65007 0.04979 0.65007 1.00000
  Rh23 Rh 0.00000 0.00000 0.00000 1.00000
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