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Ti7ZnPt4

Alexandria ALEX

Alex-ID: agm003664586 · Space group: C2/m (#12)

Basic Information

Formula
Ti7ZnPt4
Alex-ID
agm003664586
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.45
ų
Cell a
4.8050
Å
Cell b
7.8029
Å
Cell c
6.4501
Å
α angle
82.00
°
β angle
68.13
°
γ angle
72.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti7ZnPt4
Ti
7.00 · 58.3%
Zn
1.00 · 8.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3474
eV/atom
Formation energy
-0.3758
eV/atom
Corrected total energy
-85.4042
eV
Raw total energy
-85.4042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
13.4455
Total magnetisation
-0.0038
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

TiZnPt Ti3Pt TiPt

Computed at

2022-04-20 15:45:59.329254

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: agm003664586).

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 agm003664586
data_agm003664586
_cell_length_a     4.80498
_cell_length_b     7.80294
_cell_length_c     6.45014
_cell_angle_alpha  81.99748
_cell_angle_beta   68.13192
_cell_angle_gamma  72.06756
_cell_volume       213.44789
_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 0.80125 0.86288 0.53462 1.00000
  Ti2 Ti 0.19875 0.13712 0.46538 1.00000
  Ti3 Ti 0.08821 0.66329 0.16029 1.00000
  Ti4 Ti 0.91179 0.33671 0.83971 1.00000
  Ti5 Ti 0.34424 0.59923 0.71228 1.00000
  Ti6 Ti 0.50000 0.00000 0.00000 1.00000
  Ti7 Ti 0.65576 0.40077 0.28772 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.56749 0.21620 0.64882 1.00000
  Pt2 Pt 0.43251 0.78380 0.35118 1.00000
  Pt3 Pt 0.71636 0.67093 0.89635 1.00000
  Pt4 Pt 0.28364 0.32907 0.10365 1.00000
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