La3Sn6(Pd2Rh)2

Alexandria ALEX

Alex-ID: agm009473973 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula

La3Sn6(Pd2Rh)2

Alex-ID

agm009473973

Elements

Sites

Space group

P4mm (#99)

Crystal system

tetragonal

Volume

684.54

Å³

Cell a

4.6379

Cell b

4.6379

Cell c

31.8233

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La3Sn6(Pd2Rh)2

6.00 · 20.0%

12.00 · 40.0%

8.00 · 26.7%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.8067

eV/atom

Corrected total energy

-172.7489

Raw total energy

-172.7489

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

18.8322

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C4D6_1_spg99

Decomposition

La3Sn6(Pd2Rh)2

Computed at

2024-08-04 21:53:31.688558

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: agm009473973).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm009473973
data_agm009473973
_cell_length_a     4.63794
_cell_length_b     4.63794
_cell_length_c     31.82333
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       684.53650
_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
  La1 La 0.50000 0.50000 0.08375 1.00000
  La2 La 0.50000 0.50000 0.41586 1.00000
  La3 La 0.50000 0.50000 0.75044 1.00000
  La4 La 0.00000 0.00000 0.24884 1.00000
  La5 La 0.00000 0.00000 0.58413 1.00000
  La6 La 0.00000 0.00000 0.91861 1.00000
  Sn1 Sn 0.50000 0.00000 0.16625 1.00000
  Sn2 Sn 0.50000 0.00000 0.50046 1.00000
  Sn3 Sn 0.50000 0.00000 0.83500 1.00000
  Sn4 Sn 0.00000 0.50000 0.16625 1.00000
  Sn5 Sn 0.00000 0.50000 0.50046 1.00000
  Sn6 Sn 0.00000 0.50000 0.83500 1.00000
  Sn7 Sn 0.50000 0.50000 0.28951 1.00000
  Sn8 Sn 0.50000 0.50000 0.62365 1.00000
  Sn9 Sn 0.50000 0.50000 0.95807 1.00000
  Sn10 Sn 0.00000 0.00000 0.04314 1.00000
  Sn11 Sn 0.00000 0.00000 0.37418 1.00000
  Sn12 Sn 0.00000 0.00000 0.70867 1.00000
  Pd1 Pd 0.00000 0.00000 0.45625 1.00000
  Pd2 Pd 0.00000 0.00000 0.79070 1.00000
  Pd3 Pd 0.50000 0.00000 0.00062 1.00000
  Pd4 Pd 0.50000 0.00000 0.33236 1.00000
  Pd5 Pd 0.50000 0.00000 0.66669 1.00000
  Pd6 Pd 0.00000 0.50000 0.00062 1.00000
  Pd7 Pd 0.00000 0.50000 0.33236 1.00000
  Pd8 Pd 0.00000 0.50000 0.66669 1.00000
  Rh1 Rh 0.50000 0.50000 0.20824 1.00000
  Rh2 Rh 0.50000 0.50000 0.54220 1.00000
  Rh3 Rh 0.50000 0.50000 0.87669 1.00000
  Rh4 Rh 0.00000 0.00000 0.12430 1.00000

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