Navigation

HEAS Data Platform · Materials Science Database

Ti2PtRh

Alexandria ALEX

Alex-ID: agm005603842 · Space group: C2/m (#12)

Basic Information

Formula
Ti2PtRh
Alex-ID
agm005603842
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.15
ų
Cell a
4.6816
Å
Cell b
5.4901
Å
Cell c
5.4901
Å
α angle
63.05
°
β angle
78.26
°
γ angle
78.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2PtRh
Ti
4.00 · 50.0%
Pt
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.8122
eV/atom
Corrected total energy
-64.9561
eV
Raw total energy
-64.9561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
9.6899
Total magnetisation
-0.0023
μB

Additional Information

Prototype ID

ABC2_3900_spg2

Decomposition

TiPt TiRh

Computed at

2023-07-13 16:46:23.988887

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: agm005603842).

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 agm005603842
data_agm005603842
_cell_length_a     4.68163
_cell_length_b     5.49010
_cell_length_c     5.49010
_cell_angle_alpha  63.05383
_cell_angle_beta   78.26018
_cell_angle_gamma  78.26019
_cell_volume       122.15373
_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 0.25068 0.62356 0.12642 1.00000
  Ti2 Ti 0.74932 0.87358 0.37644 1.00000
  Ti3 Ti 0.74932 0.37644 0.87358 1.00000
  Ti4 Ti 0.25068 0.12642 0.62356 1.00000
  Pt1 Pt 0.74971 0.87477 0.87477 1.00000
  Pt2 Pt 0.25029 0.12523 0.12523 1.00000
  Rh1 Rh 0.75262 0.37522 0.37522 1.00000
  Rh2 Rh 0.24738 0.62478 0.62478 1.00000
Get direct link