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HEAS Data Platform · Materials Science Database

Th3Ni3Sn4

Alexandria ALEX

Alex-ID: agm005236602 · Space group: I-43d (#220)

Alexandria Database API

Basic Information

Formula
Th3Ni3Sn4
Alex-ID
agm005236602
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
454.43
ų
Cell a
8.3887
Å
Cell b
8.3887
Å
Cell c
8.3887
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ni3Sn4
Th
6.00 · 30.0%
Ni
6.00 · 30.0%
Sn
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6287
eV/atom
Corrected total energy
-123.8342
eV
Raw total energy
-123.8342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.0044
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B3C4_1_spg220

Decomposition

Th3Ni3Sn4

Computed at

2022-12-12 12:08:15.347757

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: agm005236602).

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 agm005236602
data_agm005236602
_cell_length_a     8.38872
_cell_length_b     8.38872
_cell_length_c     8.38872
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       454.42760
_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
  Th1 Th 0.87500 0.25000 0.12500 1.00000
  Th2 Th 0.62500 0.75000 0.37500 1.00000
  Th3 Th 0.25000 0.12500 0.87500 1.00000
  Th4 Th 0.75000 0.37500 0.62500 1.00000
  Th5 Th 0.12500 0.87500 0.25000 1.00000
  Th6 Th 0.37500 0.62500 0.75000 1.00000
  Ni1 Ni 0.37500 0.25000 0.62500 1.00000
  Ni2 Ni 0.12500 0.75000 0.87500 1.00000
  Ni3 Ni 0.25000 0.62500 0.37500 1.00000
  Ni4 Ni 0.75000 0.87500 0.12500 1.00000
  Ni5 Ni 0.62500 0.37500 0.25000 1.00000
  Ni6 Ni 0.87500 0.12500 0.75000 1.00000
  Sn1 Sn 0.65705 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.65705 1.00000
  Sn3 Sn 0.00000 0.65705 0.50000 1.00000
  Sn4 Sn 0.84295 0.84295 0.84295 1.00000
  Sn5 Sn 0.50000 0.00000 0.15705 1.00000
  Sn6 Sn 0.15705 0.50000 0.00000 1.00000
  Sn7 Sn 0.00000 0.15705 0.50000 1.00000
  Sn8 Sn 0.34295 0.34295 0.34295 1.00000
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