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TiPtRh3

Alexandria ALEX

Alex-ID: agm005911642 · Space group: C2/m (#12)

Basic Information

Formula
TiPtRh3
Alex-ID
agm005911642
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.71
ų
Cell a
3.8683
Å
Cell b
5.4842
Å
Cell c
8.3056
Å
α angle
120.16
°
β angle
103.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPtRh3
Ti
2.00 · 20.0%
Pt
2.00 · 20.0%
Rh
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1216
eV/atom
Formation energy
-0.4815
eV/atom
Corrected total energy
-76.8894
eV
Raw total energy
-76.8894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
11.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4855_spg12

Decomposition

TiPtRh2 Rh

Computed at

2023-07-06 03:05:35.336933

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: agm005911642).

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 agm005911642
data_agm005911642
_cell_length_a     3.86835
_cell_length_b     5.48424
_cell_length_c     8.30556
_cell_angle_alpha  120.16411
_cell_angle_beta   103.46653
_cell_angle_gamma  90.00000
_cell_volume       146.71234
_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 0.60641 0.66706 0.21281 1.00000
  Ti2 Ti 0.39359 0.33294 0.78719 1.00000
  Pt1 Pt 0.80501 0.44838 0.61001 1.00000
  Pt2 Pt 0.19499 0.55162 0.38999 1.00000
  Rh1 Rh 0.99882 0.24827 0.99764 1.00000
  Rh2 Rh 0.00118 0.75173 0.00236 1.00000
  Rh3 Rh 0.40037 0.85143 0.80073 1.00000
  Rh4 Rh 0.59963 0.14857 0.19927 1.00000
  Rh5 Rh 0.19695 0.04918 0.39390 1.00000
  Rh6 Rh 0.80305 0.95082 0.60610 1.00000
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