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In(SbPd)2

Alexandria ALEX

Alex-ID: agm002940468 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
In(SbPd)2
Alex-ID
agm002940468
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.36
ų
Cell a
4.7841
Å
Cell b
4.7841
Å
Cell c
6.2897
Å
α angle
67.65
°
β angle
67.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(SbPd)2
Sb
2.00 · 40.0%
Pd
2.00 · 40.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2904
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-21.9941
eV
Raw total energy
-21.9941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8194
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

In3Pd2 InSb2Pd3 Sb2Pd

Computed at

2023-03-26 14:43:13.959214

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: agm002940468).

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 agm002940468
data_agm002940468
_cell_length_a     4.78412
_cell_length_b     4.78412
_cell_length_c     6.28974
_cell_angle_alpha  67.64702
_cell_angle_beta   67.64702
_cell_angle_gamma  90.00000
_cell_volume       121.36362
_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
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.37089 0.37089 0.25822 1.00000
  Pd2 Pd 0.62911 0.62911 0.74178 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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