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Th3Co3Sn4

Alexandria ALEX

Alex-ID: agm008445558 · Space group: I-43d (#220)

Basic Information

Formula
Th3Co3Sn4
Alex-ID
agm008445558
Elements
3
Sites
20
Space group
I-43d (#220)
Crystal system
cubic
Volume
448.43
ų
Cell a
8.3516
Å
Cell b
8.3516
Å
Cell c
8.3516
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Co3Sn4
Th
6.00 · 30.0%
Co
6.00 · 30.0%
Sn
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0261
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-128.5822
eV
Raw total energy
-128.5822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.4235
Total magnetisation
0.0254
μB

Additional Information

Prototype ID

A3B3C4_25_spg24

Decomposition

Th3Co2Sn7 ThCoSn Th2Co3Sn5

Computed at

2024-03-11 16:18:10.330788

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: agm008445558).

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 agm008445558
data_agm008445558
_cell_length_a     8.35163
_cell_length_b     8.35163
_cell_length_c     8.35163
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       448.42787
_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 0.12500 0.75000 1.00000
  Th2 Th 0.62500 0.37500 0.25000 1.00000
  Th3 Th 0.25000 0.62500 0.37500 1.00000
  Th4 Th 0.75000 0.87500 0.12500 1.00000
  Th5 Th 0.12500 0.75000 0.87500 1.00000
  Th6 Th 0.37500 0.25000 0.62500 1.00000
  Co1 Co 0.37500 0.62500 0.75000 1.00000
  Co2 Co 0.12500 0.87500 0.25000 1.00000
  Co3 Co 0.25000 0.12500 0.87500 1.00000
  Co4 Co 0.75000 0.37500 0.62500 1.00000
  Co5 Co 0.62500 0.75000 0.37500 1.00000
  Co6 Co 0.87500 0.25000 0.12500 1.00000
  Sn1 Sn 0.34494 0.50000 0.00000 1.00000
  Sn2 Sn 0.50000 0.00000 0.34494 1.00000
  Sn3 Sn 0.15506 0.15506 0.15506 1.00000
  Sn4 Sn 0.84494 0.50000 0.00000 1.00000
  Sn5 Sn 0.00000 0.34494 0.50000 1.00000
  Sn6 Sn 0.50000 0.00000 0.84494 1.00000
  Sn7 Sn 0.00000 0.84494 0.50000 1.00000
  Sn8 Sn 0.65506 0.65506 0.65506 1.00000
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