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SrIn8GePd4

Alexandria ALEX

Alex-ID: agm018397261 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SrIn8GePd4
Alex-ID
agm018397261
Elements
4
Sites
28
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
648.05
ų
Cell a
16.0345
Å
Cell b
16.0345
Å
Cell c
16.0345
Å
α angle
156.63
°
β angle
156.63
°
γ angle
33.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrIn8GePd4
Sr
2.00 · 7.1%
In
16.00 · 57.1%
Ge
2.00 · 7.1%
Pd
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.4321
eV/atom
Corrected total energy
-110.5705
eV
Raw total energy
-110.5705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
10.6025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_20_spg139

Decomposition

Sr2Ge3Pd SrIn4Pd In7Pd3 In3Pd2

Computed at

2025-01-29 18:47:03

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: agm018397261).

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 agm018397261
data_agm018397261
_cell_length_a     16.03453
_cell_length_b     16.03453
_cell_length_c     16.03453
_cell_angle_alpha  156.63048
_cell_angle_beta   156.63048
_cell_angle_gamma  33.28704
_cell_volume       648.04793
_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
  Sr1 Sr 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  In1 In 0.09131 0.09131 0.49553 1.00000
  In2 In 0.90869 0.90869 0.50447 1.00000
  In3 In 0.59578 0.59578 0.50447 1.00000
  In4 In 0.59578 0.09131 0.00000 1.00000
  In5 In 0.90869 0.40422 0.00000 1.00000
  In6 In 0.40422 0.40422 0.49553 1.00000
  In7 In 0.40422 0.90869 0.00000 1.00000
  In8 In 0.09131 0.59578 0.00000 1.00000
  In9 In 0.19838 0.19838 0.50220 1.00000
  In10 In 0.80162 0.80162 0.49780 1.00000
  In11 In 0.69618 0.69618 0.49780 1.00000
  In12 In 0.69618 0.19838 0.00000 1.00000
  In13 In 0.80162 0.30382 0.00000 1.00000
  In14 In 0.30382 0.30382 0.50220 1.00000
  In15 In 0.30382 0.80162 0.00000 1.00000
  In16 In 0.19838 0.69618 0.00000 1.00000
  Ge1 Ge 0.71284 0.71284 0.00000 1.00000
  Ge2 Ge 0.28716 0.28716 0.00000 1.00000
  Pd1 Pd 0.79240 0.79240 0.00000 1.00000
  Pd2 Pd 0.20760 0.20760 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.89488 0.39488 0.50000 1.00000
  Pd5 Pd 0.10512 0.60512 0.50000 1.00000
  Pd6 Pd 0.39488 0.89488 0.50000 1.00000
  Pd7 Pd 0.60512 0.10512 0.50000 1.00000
  Pd8 Pd 0.50000 0.50000 0.00000 1.00000
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