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HEAS Data Platform · Materials Science Database

Ta3Ni7Sn4

Alexandria ALEX

Alex-ID: agm008523745 · Space group: C2/m (#12)

Basic Information

Formula
Ta3Ni7Sn4
Alex-ID
agm008523745
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
218.18
ų
Cell a
7.5460
Å
Cell b
7.5460
Å
Cell c
9.6327
Å
α angle
52.98
°
β angle
52.98
°
γ angle
30.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Ni7Sn4
Ta
3.00 · 21.4%
Ni
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
-0.0830
eV/atom
Corrected total energy
-93.2187
eV
Raw total energy
-93.2187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_52_spg12

Decomposition

Ni6Sn5 Ta2Ni TaNi3

Computed at

2024-03-17 19:13:35.195013

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: agm008523745).

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 agm008523745
data_agm008523745
_cell_length_a     7.54602
_cell_length_b     7.54602
_cell_length_c     9.63268
_cell_angle_alpha  52.97563
_cell_angle_beta   52.97563
_cell_angle_gamma  30.61020
_cell_volume       218.18368
_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 0.55954 0.55954 0.75907 1.00000
  Ta2 Ta 0.44046 0.44046 0.24093 1.00000
  Ta3 Ta 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.07381 0.07381 0.17907 1.00000
  Ni2 Ni 0.63622 0.63622 0.93772 1.00000
  Ni3 Ni 0.19742 0.19742 0.70434 1.00000
  Ni4 Ni 0.92619 0.92619 0.82093 1.00000
  Ni5 Ni 0.80258 0.80258 0.29566 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ni7 Ni 0.36378 0.36378 0.06228 1.00000
  Sn1 Sn 0.15703 0.15703 0.46956 1.00000
  Sn2 Sn 0.84297 0.84297 0.53044 1.00000
  Sn3 Sn 0.70835 0.70835 0.14405 1.00000
  Sn4 Sn 0.29165 0.29165 0.85595 1.00000
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