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Ta2Zn2Pt3

Alexandria ALEX

Alex-ID: agm010108302 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Zn2Pt3
Alex-ID
agm010108302
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.00
ų
Cell a
4.9064
Å
Cell b
4.9064
Å
Cell c
6.3914
Å
α angle
75.85
°
β angle
75.85
°
γ angle
50.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Zn2Pt3
Ta
2.00 · 28.6%
Zn
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2202
eV/atom
Formation energy
-0.3470
eV/atom
Corrected total energy
-46.9547
eV
Raw total energy
-46.9547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
3.9370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Ta2ZnPt3 Ta11Pt4 Zn3Pt

Computed at

2024-03-19 09:12:39

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: agm010108302).

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 agm010108302
data_agm010108302
_cell_length_a     4.90637
_cell_length_b     4.90637
_cell_length_c     6.39144
_cell_angle_alpha  75.84745
_cell_angle_beta   75.84745
_cell_angle_gamma  50.93702
_cell_volume       114.99878
_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
  Ta1 Ta 0.63158 0.63158 0.71412 1.00000
  Ta2 Ta 0.36842 0.36842 0.28588 1.00000
  Zn1 Zn 0.89148 0.89148 0.92006 1.00000
  Zn2 Zn 0.10852 0.10852 0.07994 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.68134 0.68134 0.28410 1.00000
  Pt3 Pt 0.31866 0.31866 0.71590 1.00000
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