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Ta3Zn3Pt2Rh

Alexandria ALEX

Alex-ID: agm034394556 · Space group: P-62m (#189)

Basic Information

Formula
Ta3Zn3Pt2Rh
Alex-ID
agm034394556
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
140.31
ų
Cell a
7.5479
Å
Cell b
7.5479
Å
Cell c
2.8439
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Zn3Pt2Rh
Ta
3.00 · 33.3%
Zn
3.00 · 33.3%
Pt
2.00 · 22.2%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.4554
eV/atom
Corrected total energy
-63.0185
eV
Raw total energy
-63.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Ta2ZnPt3 Zn3Pt TaZnRh2 Ta11Pt4

Computed at

2024-12-24 02:52:18

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: agm034394556).

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 agm034394556
data_agm034394556
_cell_length_a     7.54791
_cell_length_b     7.54791
_cell_length_c     2.84392
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       140.31413
_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 0.64294 0.64294 0.00000 1.00000
  Ta2 Ta 0.00000 0.35706 0.00000 1.00000
  Ta3 Ta 0.35706 0.00000 0.00000 1.00000
  Zn1 Zn 0.70202 0.00000 0.50000 1.00000
  Zn2 Zn 0.00000 0.70202 0.50000 1.00000
  Zn3 Zn 0.29798 0.29798 0.50000 1.00000
  Pt1 Pt 0.66667 0.33333 0.50000 1.00000
  Pt2 Pt 0.33333 0.66667 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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