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Th4Cu6Sn7

Alexandria ALEX

Alex-ID: agm005248056 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
Th4Cu6Sn7
Alex-ID
agm005248056
Elements
3
Sites
17
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
389.43
ų
Cell a
4.4166
Å
Cell b
4.4166
Å
Cell c
19.9642
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Cu6Sn7
Th
4.00 · 23.5%
Cu
6.00 · 35.3%
Sn
7.00 · 41.2%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.3059
eV/atom
Corrected total energy
-87.8693
eV
Raw total energy
-87.8693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0544
eV
DOS at Fermi level
8.4560
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B6C7_10_spg99

Decomposition

Th3Cu3Sn4 ThSn3 Cu

Computed at

2023-05-07 12:23:48.356463

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: agm005248056).

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 agm005248056
data_agm005248056
_cell_length_a     4.41660
_cell_length_b     4.41660
_cell_length_c     19.96420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       389.42938
_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 0.50000 0.50000 0.38059 1.00000
  Th2 Th 0.50000 0.50000 0.89871 1.00000
  Th3 Th 0.00000 0.00000 0.12128 1.00000
  Th4 Th 0.00000 0.00000 0.62761 1.00000
  Cu1 Cu 0.50000 0.00000 0.01702 1.00000
  Cu2 Cu 0.50000 0.00000 0.49902 1.00000
  Cu3 Cu 0.00000 0.50000 0.01702 1.00000
  Cu4 Cu 0.00000 0.50000 0.49902 1.00000
  Cu5 Cu 0.50000 0.50000 0.07569 1.00000
  Cu6 Cu 0.50000 0.50000 0.69392 1.00000
  Sn1 Sn 0.50000 0.00000 0.25002 1.00000
  Sn2 Sn 0.50000 0.00000 0.76954 1.00000
  Sn3 Sn 0.00000 0.50000 0.25002 1.00000
  Sn4 Sn 0.00000 0.50000 0.76954 1.00000
  Sn5 Sn 0.50000 0.50000 0.56771 1.00000
  Sn6 Sn 0.00000 0.00000 0.42113 1.00000
  Sn7 Sn 0.00000 0.00000 0.93922 1.00000
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