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Sr3In8Pd3

Alexandria ALEX

Alex-ID: agm005688554 · Space group: C2/m (#12)

Basic Information

Formula
Sr3In8Pd3
Alex-ID
agm005688554
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.01
ų
Cell a
4.9558
Å
Cell b
9.0778
Å
Cell c
9.1281
Å
α angle
64.53
°
β angle
74.25
°
γ angle
74.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3In8Pd3
Sr
3.00 · 21.4%
In
8.00 · 57.1%
Pd
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.4735
eV/atom
Corrected total energy
-49.4326
eV
Raw total energy
-49.4326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1167
eV
DOS at Fermi level
5.4230
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

SrIn2Pd SrIn4Pd

Computed at

2023-06-29 11:39:48.131257

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: agm005688554).

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 agm005688554
data_agm005688554
_cell_length_a     4.95584
_cell_length_b     9.07776
_cell_length_c     9.12814
_cell_angle_alpha  64.52949
_cell_angle_beta   74.24885
_cell_angle_gamma  74.15915
_cell_volume       351.00694
_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 0.28310 0.71966 0.71414 1.00000
  Sr2 Sr 0.71690 0.28034 0.28586 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.13686 0.15966 0.56662 1.00000
  In2 In 0.86314 0.84034 0.43338 1.00000
  In3 In 0.85276 0.43998 0.85450 1.00000
  In4 In 0.14724 0.56002 0.14550 1.00000
  In5 In 0.50696 0.65803 0.32806 1.00000
  In6 In 0.49304 0.34197 0.67194 1.00000
  In7 In 0.34894 0.03273 0.26940 1.00000
  In8 In 0.65106 0.96727 0.73060 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.65716 0.68027 0.00542 1.00000
  Pd3 Pd 0.34284 0.31973 0.99458 1.00000
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