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Ti7InPt4

Alexandria ALEX

Alex-ID: agm003664591 · Space group: C2/m (#12)

Basic Information

Formula
Ti7InPt4
Alex-ID
agm003664591
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.56
ų
Cell a
4.9714
Å
Cell b
7.8877
Å
Cell c
6.3800
Å
α angle
81.32
°
β angle
67.07
°
γ angle
71.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7InPt4
Ti
7.00 · 58.3%
In
1.00 · 8.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3862
eV/atom
Formation energy
-0.3238
eV/atom
Corrected total energy
-86.2720
eV
Raw total energy
-86.2720
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.9153
Total magnetisation
0.0080
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Ti3InPt2 Ti3Pt TiPt

Computed at

2022-04-27 22:20:53.617280

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: agm003664591).

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 agm003664591
data_agm003664591
_cell_length_a     4.97144
_cell_length_b     7.88766
_cell_length_c     6.38004
_cell_angle_alpha  81.31803
_cell_angle_beta   67.06983
_cell_angle_gamma  71.63072
_cell_volume       218.55699
_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 0.79984 0.86458 0.53575 1.00000
  Ti2 Ti 0.20016 0.13542 0.46425 1.00000
  Ti3 Ti 0.08063 0.65092 0.18782 1.00000
  Ti4 Ti 0.91937 0.34908 0.81218 1.00000
  Ti5 Ti 0.33874 0.60067 0.72185 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ti7 Ti 0.66126 0.39933 0.27815 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.57268 0.21470 0.63994 1.00000
  Pt2 Pt 0.42732 0.78530 0.36006 1.00000
  Pt3 Pt 0.71248 0.67027 0.90477 1.00000
  Pt4 Pt 0.28752 0.32973 0.09523 1.00000
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