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Th5Sn11Pd6

Alexandria ALEX

Alex-ID: agm008609528 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Th5Sn11Pd6
Alex-ID
agm008609528
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
528.36
ų
Cell a
10.9331
Å
Cell b
10.9331
Å
Cell c
4.4290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
93.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Sn11Pd6
Th
5.00 · 22.7%
Sn
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-0.5868
eV/atom
Corrected total energy
-125.2087
eV
Raw total energy
-125.2086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
12.0283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

Sn2Pd ThSnPd ThSn3

Computed at

2024-04-23 18:01:57.971646

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: agm008609528).

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 agm008609528
data_agm008609528
_cell_length_a     10.93308
_cell_length_b     10.93308
_cell_length_c     4.42899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  93.61084
_cell_volume       528.35633
_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 0.01306 0.69964 0.00000 1.00000
  Th2 Th 0.30036 0.98694 0.00000 1.00000
  Th3 Th 0.69964 0.01306 0.00000 1.00000
  Th4 Th 0.98694 0.30036 0.00000 1.00000
  Th5 Th 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.32083 0.32083 0.00000 1.00000
  Sn2 Sn 0.67917 0.67917 0.00000 1.00000
  Sn3 Sn 0.71849 0.28151 0.50000 1.00000
  Sn4 Sn 0.86335 0.53360 0.50000 1.00000
  Sn5 Sn 0.15290 0.15290 0.50000 1.00000
  Sn6 Sn 0.84710 0.84710 0.50000 1.00000
  Sn7 Sn 0.13665 0.46640 0.50000 1.00000
  Sn8 Sn 0.28151 0.71849 0.50000 1.00000
  Sn9 Sn 0.53360 0.86335 0.50000 1.00000
  Sn10 Sn 0.00000 0.00000 0.00000 1.00000
  Sn11 Sn 0.46640 0.13665 0.50000 1.00000
  Pd1 Pd 0.88291 0.11709 0.50000 1.00000
  Pd2 Pd 0.55656 0.25301 0.00000 1.00000
  Pd3 Pd 0.44344 0.74699 0.00000 1.00000
  Pd4 Pd 0.11709 0.88291 0.50000 1.00000
  Pd5 Pd 0.74699 0.44344 0.00000 1.00000
  Pd6 Pd 0.25301 0.55656 0.00000 1.00000
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