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ThSn2Pd3

Alexandria ALEX

Alex-ID: agm034376848 · Space group: Cmmm (#65)

Basic Information

Formula
ThSn2Pd3
Alex-ID
agm034376848
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
124.54
ų
Cell a
5.4647
Å
Cell b
5.4647
Å
Cell c
4.6499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSn2Pd3
Th
1.00 · 16.7%
Sn
2.00 · 33.3%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.6382
eV/atom
Corrected total energy
-34.8359
eV
Raw total energy
-34.8359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
2.9017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_517_spg6

Decomposition

ThSnPd SnPd ThPd3

Computed at

2024-09-13 13:18:26.523354

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: agm034376848).

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 agm034376848
data_agm034376848
_cell_length_a     5.46465
_cell_length_b     5.46465
_cell_length_c     4.64993
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.24595
_cell_volume       124.54236
_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 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Sn2 Sn 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.17174 0.82826 0.00000 1.00000
  Pd2 Pd 0.82826 0.17174 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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