Navigation

HEAS Data Platform · Materials Science Database

CaInSi2Pd5

Alexandria ALEX

Alex-ID: agm005169969 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaInSi2Pd5
Alex-ID
agm005169969
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
157.52
ų
Cell a
4.6333
Å
Cell b
4.6333
Å
Cell c
7.3377
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaInSi2Pd5
Ca
1.00 · 11.1%
In
1.00 · 11.1%
Si
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1458
eV/atom
Formation energy
-0.5681
eV/atom
Corrected total energy
-46.6945
eV
Raw total energy
-46.6945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

CaInSi2Pd5

Computed at

2023-01-19 13:52:42.995688

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: agm005169969).

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 agm005169969
data_agm005169969
_cell_length_a     4.63327
_cell_length_b     4.63327
_cell_length_c     7.33771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.52017
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.15734 1.00000
  Si2 Si 0.50000 0.50000 0.84266 1.00000
  Pd1 Pd 0.00000 0.50000 0.24411 1.00000
  Pd2 Pd 0.50000 0.00000 0.24411 1.00000
  Pd3 Pd 0.00000 0.50000 0.75589 1.00000
  Pd4 Pd 0.50000 0.00000 0.75589 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
Get direct link