Navigation

HEAS Data Platform · Materials Science Database

Cu3Pd5I12

Alexandria ALEX

Alex-ID: agm001819620 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Cu3Pd5I12
Alex-ID
agm001819620
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,684.34
ų
Cell a
15.1642
Å
Cell b
15.1642
Å
Cell c
15.1642
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Pd5I12
Cu
12.00 · 15.0%
Pd
20.00 · 25.0%
I
48.00 · 60.0%

Energy & Stability

Energy above hull
0.2178
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-226.4811
eV
Raw total energy
-226.4811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
86.1156
Total magnetisation
-0.0057
μB

Additional Information

Prototype ID

A3B5C12_38_spg230

Decomposition

Cu2Pd PdI2 Cu3I4

Computed at

2021-07-22 22:27:39.500372

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: agm001819620).

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 agm001819620
data_agm001819620
_cell_length_a     15.16421
_cell_length_b     15.16421
_cell_length_c     15.16421
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2684.33829
_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
  Cu1 Cu 0.75000 0.37500 0.12500 1.00000
  Cu2 Cu 0.87500 0.75000 0.12500 1.00000
  Cu3 Cu 0.37500 0.75000 0.62500 1.00000
  Cu4 Cu 0.25000 0.12500 0.37500 1.00000
  Cu5 Cu 0.87500 0.12500 0.25000 1.00000
  Cu6 Cu 0.37500 0.62500 0.25000 1.00000
  Cu7 Cu 0.62500 0.37500 0.75000 1.00000
  Cu8 Cu 0.12500 0.87500 0.75000 1.00000
  Cu9 Cu 0.75000 0.87500 0.62500 1.00000
  Cu10 Cu 0.62500 0.25000 0.37500 1.00000
  Cu11 Cu 0.12500 0.25000 0.87500 1.00000
  Cu12 Cu 0.25000 0.62500 0.87500 1.00000
  Pd1 Pd 0.12500 0.37500 0.25000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.37500 0.25000 0.12500 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.50000 0.00000 1.00000
  Pd7 Pd 0.12500 0.75000 0.37500 1.00000
  Pd8 Pd 0.75000 0.12500 0.87500 1.00000
  Pd9 Pd 0.75000 0.62500 0.37500 1.00000
  Pd10 Pd 0.37500 0.12500 0.75000 1.00000
  Pd11 Pd 0.62500 0.87500 0.25000 1.00000
  Pd12 Pd 0.50000 0.50000 0.50000 1.00000
  Pd13 Pd 0.50000 0.00000 0.00000 1.00000
  Pd14 Pd 0.00000 0.00000 0.50000 1.00000
  Pd15 Pd 0.25000 0.37500 0.62500 1.00000
  Pd16 Pd 0.25000 0.87500 0.12500 1.00000
  Pd17 Pd 0.00000 0.50000 0.50000 1.00000
  Pd18 Pd 0.87500 0.25000 0.62500 1.00000
  Pd19 Pd 0.62500 0.75000 0.87500 1.00000
  Pd20 Pd 0.87500 0.62500 0.75000 1.00000
  I1 I 0.66207 0.15806 0.00676 1.00000
  I2 I 0.34469 0.50676 0.34870 1.00000
  I3 I 0.99324 0.34194 0.33793 1.00000
  I4 I 0.50676 0.16207 0.15806 1.00000
  I5 I 0.50400 0.66207 0.65531 1.00000
  I6 I 0.99324 0.65130 0.15531 1.00000
  I7 I 0.34469 0.83793 0.49600 1.00000
  I8 I 0.15130 0.99600 0.15806 1.00000
  I9 I 0.65130 0.99324 0.65531 1.00000
  I10 I 0.66207 0.50400 0.15531 1.00000
  I11 I 0.83793 0.49324 0.34194 1.00000
  I12 I 0.84469 0.84870 0.00676 1.00000
  I13 I 0.15806 0.66207 0.50676 1.00000
  I14 I 0.34194 0.34870 0.00400 1.00000
  I15 I 0.00400 0.84870 0.34194 1.00000
  I16 I 0.49600 0.15806 0.65130 1.00000
  I17 I 0.00400 0.15531 0.16207 1.00000
  I18 I 0.49324 0.65531 0.15130 1.00000
  I19 I 0.84469 0.99600 0.33793 1.00000
  I20 I 0.15806 0.49600 0.15130 1.00000
  I21 I 0.34194 0.99324 0.83793 1.00000
  I22 I 0.65130 0.65806 0.49600 1.00000
  I23 I 0.84870 0.84469 0.50676 1.00000
  I24 I 0.83793 0.34469 0.99600 1.00000
  I25 I 0.34870 0.34194 0.50400 1.00000
  I26 I 0.15130 0.15531 0.49324 1.00000
  I27 I 0.16207 0.65531 0.00400 1.00000
  I28 I 0.15531 0.00400 0.66207 1.00000
  I29 I 0.65806 0.00676 0.16207 1.00000
  I30 I 0.84194 0.50400 0.84870 1.00000
  I31 I 0.50676 0.34469 0.84870 1.00000
  I32 I 0.50400 0.84194 0.34870 1.00000
  I33 I 0.99600 0.84469 0.83793 1.00000
  I34 I 0.99600 0.15130 0.65806 1.00000
  I35 I 0.84194 0.33793 0.49324 1.00000
  I36 I 0.15531 0.15130 0.99324 1.00000
  I37 I 0.65806 0.65130 0.99600 1.00000
  I38 I 0.34870 0.00676 0.34469 1.00000
  I39 I 0.33793 0.49600 0.84469 1.00000
  I40 I 0.16207 0.50676 0.65806 1.00000
  I41 I 0.84870 0.00400 0.84194 1.00000
  I42 I 0.65531 0.16207 0.50400 1.00000
  I43 I 0.49324 0.83793 0.84194 1.00000
  I44 I 0.00676 0.34870 0.84469 1.00000
  I45 I 0.49600 0.33793 0.34469 1.00000
  I46 I 0.00676 0.65806 0.66207 1.00000
  I47 I 0.65531 0.49324 0.65130 1.00000
  I48 I 0.33793 0.84194 0.99324 1.00000
Get direct link