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In2SnPd

Alexandria ALEX

Alex-ID: agm003621660 · Space group: Cmcm (#63)

Basic Information

Formula
In2SnPd
Alex-ID
agm003621660
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
180.77
ų
Cell a
4.1511
Å
Cell b
5.4687
Å
Cell c
8.5646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SnPd
In
4.00 · 50.0%
Sn
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.2128
eV/atom
Corrected total energy
-31.1723
eV
Raw total energy
-31.1723
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
3.3575
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

InSnPd In

Computed at

2022-04-14 20:37:38.483082

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: agm003621660).

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 agm003621660
data_agm003621660
_cell_length_a     4.15105
_cell_length_b     5.46873
_cell_length_c     8.56461
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.59975
_cell_volume       180.77203
_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
  In1 In 0.35480 0.71867 0.54726 1.00000
  In2 In 0.64520 0.28133 0.45274 1.00000
  In3 In 0.35480 0.71867 0.95274 1.00000
  In4 In 0.64520 0.28133 0.04726 1.00000
  Sn1 Sn 0.93997 0.87922 0.25000 1.00000
  Sn2 Sn 0.06003 0.12078 0.75000 1.00000
  Pd1 Pd 0.76747 0.54485 0.75000 1.00000
  Pd2 Pd 0.23253 0.45515 0.25000 1.00000
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