Navigation

HEAS Data Platform · Materials Science Database

Ti2Nb6Pt

Alexandria ALEX

Alex-ID: agm005661074 · Space group: C2/m (#12)

Basic Information

Formula
Ti2Nb6Pt
Alex-ID
agm005661074
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.23
ų
Cell a
4.6907
Å
Cell b
5.3846
Å
Cell c
10.4891
Å
α angle
140.66
°
β angle
102.84
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Nb6Pt
Ti
2.00 · 22.2%
Nb
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.2066
eV/atom
Corrected total energy
-84.1556
eV
Raw total energy
-84.1556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0148
eV
DOS at Fermi level
11.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2950_spg12

Decomposition

TiNb17 Nb15Pt Ti3Pt

Computed at

2023-07-09 19:12:45.089772

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: agm005661074).

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 agm005661074
data_agm005661074
_cell_length_a     4.69070
_cell_length_b     5.38463
_cell_length_c     10.48914
_cell_angle_alpha  140.65966
_cell_angle_beta   102.83995
_cell_angle_gamma  90.04329
_cell_volume       157.23081
_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 0.88864 0.10400 0.77646 1.00000
  Ti2 Ti 0.11136 0.89600 0.22354 1.00000
  Nb1 Nb 0.77419 0.21737 0.54881 1.00000
  Nb2 Nb 0.22581 0.78262 0.45119 1.00000
  Nb3 Nb 0.33501 0.67403 0.67042 1.00000
  Nb4 Nb 0.55307 0.43995 0.10623 1.00000
  Nb5 Nb 0.44693 0.56005 0.89377 1.00000
  Nb6 Nb 0.66498 0.32596 0.32958 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
Get direct link