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Ta3Sn7Au4

Alexandria ALEX

Alex-ID: agm009697683 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Sn7Au4
Alex-ID
agm009697683
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.48
ų
Cell a
10.8061
Å
Cell b
10.8061
Å
Cell c
9.9272
Å
α angle
81.74
°
β angle
81.74
°
γ angle
16.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Sn7Au4
Ta
3.00 · 21.4%
Sn
7.00 · 50.0%
Au
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2266
eV/atom
Formation energy
0.1059
eV/atom
Corrected total energy
-75.2046
eV
Raw total energy
-75.2046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5988
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_125_spg12

Decomposition

Sn2Au Ta3Sn SnAu

Computed at

2024-04-06 14:59:25

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: agm009697683).

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 agm009697683
data_agm009697683
_cell_length_a     10.80607
_cell_length_b     10.80607
_cell_length_c     9.92717
_cell_angle_alpha  81.73965
_cell_angle_beta   81.73965
_cell_angle_gamma  16.59055
_cell_volume       327.48147
_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 0.71654 0.71654 0.60701 1.00000
  Ta2 Ta 0.28346 0.28346 0.39299 1.00000
  Ta3 Ta 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.60935 0.60935 0.07684 1.00000
  Sn2 Sn 0.45021 0.45021 0.24973 1.00000
  Sn3 Sn 0.13960 0.13960 0.43569 1.00000
  Sn4 Sn 0.39065 0.39065 0.92316 1.00000
  Sn5 Sn 0.86040 0.86040 0.56431 1.00000
  Sn6 Sn 0.00000 0.00000 0.50000 1.00000
  Sn7 Sn 0.54979 0.54979 0.75027 1.00000
  Au1 Au 0.28930 0.28930 0.78185 1.00000
  Au2 Au 0.71070 0.71070 0.21815 1.00000
  Au3 Au 0.15457 0.15457 0.82945 1.00000
  Au4 Au 0.84543 0.84543 0.17055 1.00000
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