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TaPt2Cl

Alexandria ALEX

Alex-ID: agm002816652 · Space group: I-42d (#122)

Basic Information

Formula
TaPt2Cl
Alex-ID
agm002816652
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
182.06
ų
Cell a
6.5676
Å
Cell b
6.5676
Å
Cell c
6.2756
Å
α angle
58.45
°
β angle
58.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaPt2Cl
Cl
2.00 · 25.0%
Pt
4.00 · 50.0%
Ta
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0576
eV/atom
Formation energy
0.0052
eV/atom
Corrected total energy
-50.5233
eV
Raw total energy
-50.5233
eV

Electronic Structure

Indirect band gap
0.1003
eV
Direct band gap
0.1409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

TaPt3 TaPt2 TaCl5

Computed at

2016-12-27 00:49:20

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: agm002816652).

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 agm002816652
data_agm002816652
_cell_length_a     6.56763
_cell_length_b     6.56763
_cell_length_c     6.27560
_cell_angle_alpha  58.44838
_cell_angle_beta   58.44838
_cell_angle_gamma  90.00000
_cell_volume       182.06489
_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 0.64345 0.12500 0.25000 1.00000
  Pt2 Pt 0.10655 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.35655 0.75000 1.00000
  Pt4 Pt 0.87500 0.89345 0.75000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.75000 0.25000 0.50000 1.00000
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