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Ti6NbPt5

Alexandria ALEX

Alex-ID: agm006136264 · Space group: P2/m (#10)

Basic Information

Formula
Ti6NbPt5
Alex-ID
agm006136264
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
192.02
ų
Cell a
4.6106
Å
Cell b
6.1942
Å
Cell c
6.9506
Å
α angle
90.00
°
β angle
104.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6NbPt5
Nb
1.00 · 8.3%
Pt
5.00 · 41.7%
Ti
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.7612
eV/atom
Corrected total energy
-97.0135
eV
Raw total energy
-97.0135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Ti3Nb3Pt2 Ti3Pt TiPt

Computed at

2023-09-10 21:06:16.917465

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: agm006136264).

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 agm006136264
data_agm006136264
_cell_length_a     4.61060
_cell_length_b     6.19417
_cell_length_c     6.95060
_cell_angle_alpha  89.99993
_cell_angle_beta   104.68328
_cell_angle_gamma  89.99992
_cell_volume       192.01829
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.60964 0.50000 0.32199 1.00000
  Pt2 Pt 0.38250 0.00000 0.67763 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
  Pt4 Pt 0.61750 1.00000 0.32237 1.00000
  Pt5 Pt 0.39036 0.50000 0.67801 1.00000
  Ti1 Ti 0.86794 0.75311 0.66180 1.00000
  Ti2 Ti 0.86794 0.24689 0.66180 1.00000
  Ti3 Ti 0.50000 0.25190 1.00000 1.00000
  Ti4 Ti 0.50000 0.74810 0.00000 1.00000
  Ti5 Ti 0.13206 0.75311 0.33820 1.00000
  Ti6 Ti 0.13206 0.24689 0.33820 1.00000
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