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TaSnPt2

Alexandria ALEX

Alex-ID: agm002189196 · Space group: I4/mmm (#139)

Basic Information

Formula
TaSnPt2
Alex-ID
agm002189196
Elements
3
Sites
4
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
71.12
ų
Cell a
5.0325
Å
Cell b
4.5326
Å
Cell c
4.5337
Å
α angle
67.48
°
β angle
56.27
°
γ angle
56.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaSnPt2
Sn
1.00 · 25.0%
Pt
2.00 · 50.0%
Ta
1.00 · 25.0%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-29.4668
eV
Raw total energy
-29.4668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_258_spg139

Decomposition

Sn3Pt2 TaPt2 TaPt

Computed at

2018-05-21 08:05:42

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: agm002189196).

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 agm002189196
data_agm002189196
_cell_length_a     5.03251
_cell_length_b     4.53259
_cell_length_c     4.53375
_cell_angle_alpha  67.48017
_cell_angle_beta   56.26756
_cell_angle_gamma  56.28266
_cell_volume       71.11886
_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
  Sn1 Sn 0.24995 0.24999 0.25012 1.00000
  Pt1 Pt 0.00002 0.99992 0.99999 1.00000
  Pt2 Pt 0.50002 0.49996 0.50006 1.00000
  Ta1 Ta 0.74993 0.75009 0.75005 1.00000
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