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TiPt5

Alexandria ALEX

Alex-ID: agm002244993 · Space group: P6/mmm (#191)

Basic Information

Formula
TiPt5
Alex-ID
agm002244993
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
105.41
ų
Cell a
4.5221
Å
Cell b
5.1886
Å
Cell c
5.1880
Å
α angle
120.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPt5
Pt
5.00 · 83.3%
Ti
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4919
eV/atom
Formation energy
-0.0965
eV/atom
Corrected total energy
-38.9142
eV
Raw total energy
-38.9142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
6.4021
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5_7_spg191

Decomposition

TiPt5

Computed at

2018-06-29 13:43:29

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: agm002244993).

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 agm002244993
data_agm002244993
_cell_length_a     4.52206
_cell_length_b     5.18860
_cell_length_c     5.18797
_cell_angle_alpha  120.00568
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       105.41217
_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
  Pt1 Pt 0.00000 0.66671 0.33346 1.00000
  Pt2 Pt 0.00000 0.33329 0.66654 1.00000
  Pt3 Pt 0.50000 0.50000 0.50000 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.50000 0.00000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
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