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Ti3Nb5Pt

Alexandria ALEX

Alex-ID: agm072786321 · Space group: Cm (#8)

Basic Information

Formula
Ti3Nb5Pt
Alex-ID
agm072786321
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
155.58
ų
Cell a
7.0288
Å
Cell b
7.0288
Å
Cell c
5.4246
Å
α angle
70.29
°
β angle
70.29
°
γ angle
38.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti3Nb5Pt
Ti
3.00 · 33.3%
Nb
5.00 · 55.6%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.1987
eV/atom
Corrected total energy
-81.9100
eV
Raw total energy
-81.9100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.6469
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

AB3C5_1200_spg1

Decomposition

TiNb17 Nb15Pt Ti3Pt

Computed at

2024-09-24 22:44:12.020638

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: agm072786321).

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 agm072786321
data_agm072786321
_cell_length_a     7.02877
_cell_length_b     7.02877
_cell_length_c     5.42459
_cell_angle_alpha  70.29287
_cell_angle_beta   70.29287
_cell_angle_gamma  38.42594
_cell_volume       155.57716
_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 0.55522 0.55522 0.77330 1.00000
  Ti2 Ti 0.88932 0.88932 0.11492 1.00000
  Ti3 Ti 0.44456 0.44456 0.34023 1.00000
  Nb1 Nb 0.99660 0.99660 0.55391 1.00000
  Nb2 Nb 0.77748 0.77748 0.66920 1.00000
  Nb3 Nb 0.22248 0.22248 0.43825 1.00000
  Nb4 Nb 0.33599 0.33599 0.89071 1.00000
  Nb5 Nb 0.66580 0.66580 0.22123 1.00000
  Pt1 Pt 0.10556 0.10556 0.99824 1.00000
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