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TiPt2Cl

Alexandria ALEX

Alex-ID: agm002816807 · Space group: I-42d (#122)

Basic Information

Formula
TiPt2Cl
Alex-ID
agm002816807
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
174.46
ų
Cell a
6.3767
Å
Cell b
6.3767
Å
Cell c
6.2241
Å
α angle
59.19
°
β angle
59.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiPt2Cl
Cl
2.00 · 25.0%
Pt
4.00 · 50.0%
Ti
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1649
eV/atom
Formation energy
-0.0777
eV/atom
Corrected total energy
-43.2713
eV
Raw total energy
-43.2713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

TiCl3 TiPt3

Computed at

2016-12-27 00:43:46

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: agm002816807).

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 agm002816807
data_agm002816807
_cell_length_a     6.37666
_cell_length_b     6.37666
_cell_length_c     6.22413
_cell_angle_alpha  59.18598
_cell_angle_beta   59.18598
_cell_angle_gamma  90.00000
_cell_volume       174.46158
_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
  Cl1 Cl 0.50000 0.50000 0.00000 1.00000
  Cl2 Cl 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.64222 0.12500 0.25000 1.00000
  Pt2 Pt 0.10778 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.35778 0.75000 1.00000
  Pt4 Pt 0.87500 0.89222 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.75000 0.25000 0.50000 1.00000
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