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Th(Sn3Pd)4

Alexandria ALEX

Alex-ID: agm006011107 · Space group: Im-3 (#204)

Basic Information

Formula
Th(Sn3Pd)4
Alex-ID
agm006011107
Elements
3
Sites
17
Space group
Im-3 (#204)
Crystal system
cubic
Volume
426.02
ų
Cell a
8.2101
Å
Cell b
8.2101
Å
Cell c
8.2101
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(Sn3Pd)4
Th
1.00 · 5.9%
Sn
12.00 · 70.6%
Pd
4.00 · 23.5%

Energy & Stability

Energy above hull
0.0694
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-81.5101
eV
Raw total energy
-81.5101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_14_spg204

Decomposition

Sn4Pd Sn2Pd ThSn3

Computed at

2023-08-07 16:46:50.340134

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: agm006011107).

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 agm006011107
data_agm006011107
_cell_length_a     8.21015
_cell_length_b     8.21012
_cell_length_c     8.21011
_cell_angle_alpha  109.47117
_cell_angle_beta   109.47143
_cell_angle_gamma  109.47145
_cell_volume       426.01556
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84096 0.34287 0.18383 1.00000
  Sn2 Sn 0.34287 0.50192 0.15904 1.00000
  Sn3 Sn 0.81617 0.15904 0.65713 1.00000
  Sn4 Sn 0.34287 0.18383 0.84096 1.00000
  Sn5 Sn 0.18383 0.84096 0.34287 1.00000
  Sn6 Sn 0.65713 0.49808 0.84096 1.00000
  Sn7 Sn 0.50191 0.15904 0.34287 1.00000
  Sn8 Sn 0.49809 0.84096 0.65713 1.00000
  Sn9 Sn 0.65713 0.81617 0.15904 1.00000
  Sn10 Sn 0.84096 0.65713 0.49808 1.00000
  Sn11 Sn 0.15904 0.34287 0.50192 1.00000
  Sn12 Sn 0.15904 0.65713 0.81617 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.00000 0.00000 0.50000 1.00000
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