AgPd(IO3)3

Alexandria ALEX

Alex-ID: agm005235707 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

AgPd(IO3)3

Alex-ID

agm005235707

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

482.74

Å³

Cell a

7.4981

Cell b

8.7287

Cell c

8.2057

α angle

65.66

β angle

80.65

γ angle

87.01

Composition

Element Composition (atomic fraction)

Composition Info

Formula

AgPd(IO3)3

2.00 · 7.1%

6.00 · 21.4%

18.00 · 64.3%

Energy & Stability

Energy above hull

0.0174

eV/atom

Formation energy

-0.7322

eV/atom

Corrected total energy

-135.1385

Raw total energy

-122.4973

Electronic Structure

Indirect band gap

1.4333

Direct band gap

1.4493

DOS at Fermi level

-0.0014

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

ABC3D9_70_spg2

Decomposition

AgI3O8 PdO

Computed at

2023-05-12 09:09:27.623137

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: agm005235707).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005235707
data_agm005235707
_cell_length_a     7.49811
_cell_length_b     8.72873
_cell_length_c     8.20567
_cell_angle_alpha  65.65529
_cell_angle_beta   80.65287
_cell_angle_gamma  87.00961
_cell_volume       482.73696
_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
  Ag1 Ag 0.33263 0.11857 0.17959 1.00000
  Ag2 Ag 0.66737 0.88143 0.82041 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  I1 I 0.26001 0.23267 0.60264 1.00000
  I2 I 0.73999 0.76733 0.39736 1.00000
  I3 I 0.27670 0.68232 0.72444 1.00000
  I4 I 0.72330 0.31768 0.27556 1.00000
  I5 I 0.69846 0.27967 0.79743 1.00000
  I6 I 0.30154 0.72033 0.20257 1.00000
  O1 O 0.11015 0.22810 0.44061 1.00000
  O2 O 0.88985 0.77190 0.55939 1.00000
  O3 O 0.07028 0.22434 0.78890 1.00000
  O4 O 0.92972 0.77566 0.21110 1.00000
  O5 O 0.28624 0.45832 0.50958 1.00000
  O6 O 0.71376 0.54168 0.49042 1.00000
  O7 O 0.16898 0.89337 0.68424 1.00000
  O8 O 0.83102 0.10663 0.31576 1.00000
  O9 O 0.24226 0.60112 0.96912 1.00000
  O10 O 0.75774 0.39888 0.03088 1.00000
  O11 O 0.51557 0.75298 0.67294 1.00000
  O12 O 0.48443 0.24702 0.32706 1.00000
  O13 O 0.73545 0.06278 0.97959 1.00000
  O14 O 0.26455 0.93722 0.02041 1.00000
  O15 O 0.67162 0.18701 0.63542 1.00000
  O16 O 0.32838 0.81299 0.36458 1.00000
  O17 O 0.45808 0.29440 0.87312 1.00000
  O18 O 0.54192 0.70560 0.12688 1.00000

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