CdPd2(SO4)4

Alexandria ALEX

Alex-ID: agm020049162 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula

CdPd2(SO4)4

Alex-ID

agm020049162

Elements

Sites

Space group

Fdd2 (#43)

Crystal system

orthorhombic

Volume

716.70

Å³

Cell a

9.2658

Cell b

9.2658

Cell c

10.3416

α angle

72.51

β angle

107.49

γ angle

70.78

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CdPd2(SO4)4

2.00 · 4.3%

4.00 · 8.7%

8.00 · 17.4%

32.00 · 69.6%

Energy & Stability

Energy above hull

0.0188

eV/atom

Formation energy

-1.6311

eV/atom

Corrected total energy

-289.3308

Raw total energy

-261.5498

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0030

DOS at Fermi level

23.3719

Total magnetisation

3.4052

μB

Additional Information

Prototype ID

AB2C4D16_7_spg15

Decomposition

CdS2O7 Pd(SO4)2 PdO2 PdSO4

Computed at

2025-03-13 07:08:50

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: agm020049162).

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 agm020049162
data_agm020049162
_cell_length_a     9.26575
_cell_length_b     9.26575
_cell_length_c     10.34164
_cell_angle_alpha  72.51225
_cell_angle_beta   107.48775
_cell_angle_gamma  70.78107
_cell_volume       716.69972
_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
  Cd1 Cd 0.11437 0.13562 0.50004 1.00000
  Cd2 Cd 0.86438 0.88563 0.00004 1.00000
  Pd1 Pd 0.37924 0.54921 0.75261 1.00000
  Pd2 Pd 0.44821 0.12332 0.24747 1.00000
  Pd3 Pd 0.45079 0.62076 0.25261 1.00000
  Pd4 Pd 0.87668 0.55179 0.74747 1.00000
  S1 S 0.05032 0.79678 0.73987 1.00000
  S2 S 0.21346 0.43953 0.26020 1.00000
  S3 S 0.20322 0.94968 0.23987 1.00000
  S4 S 0.56047 0.78654 0.76020 1.00000
  S5 S 0.21980 0.30304 0.76516 1.00000
  S6 S 0.68185 0.29534 0.23493 1.00000
  S7 S 0.69696 0.78020 0.26516 1.00000
  S8 S 0.70466 0.31815 0.73493 1.00000
  O1 O 0.93405 0.73779 0.65605 1.00000
  O2 O 0.35636 0.47185 0.34409 1.00000
  O3 O 0.26221 0.06595 0.15605 1.00000
  O4 O 0.52815 0.64364 0.84409 1.00000
  O5 O 0.23246 0.45449 0.66295 1.00000
  O6 O 0.63258 0.18046 0.33709 1.00000
  O7 O 0.54551 0.76754 0.16295 1.00000
  O8 O 0.81954 0.36742 0.83709 1.00000
  O9 O 0.22597 0.64122 0.84163 1.00000
  O10 O 0.26730 0.36564 0.15845 1.00000
  O11 O 0.35878 0.77403 0.34163 1.00000
  O12 O 0.63436 0.73270 0.65845 1.00000
  O13 O 0.11909 0.37536 0.84389 1.00000
  O14 O 0.53078 0.47478 0.15617 1.00000
  O15 O 0.62464 0.88091 0.34389 1.00000
  O16 O 0.52522 0.46922 0.65617 1.00000
  O17 O 0.99396 0.85589 0.83980 1.00000
  O18 O 0.05450 0.59587 0.16023 1.00000
  O19 O 0.14411 0.00604 0.33980 1.00000
  O20 O 0.40413 0.94550 0.66023 1.00000
  O21 O 0.05875 0.92370 0.62249 1.00000
  O22 O 0.20379 0.31379 0.37752 1.00000
  O23 O 0.07630 0.94125 0.12249 1.00000
  O24 O 0.68621 0.79621 0.87752 1.00000
  O25 O 0.38500 0.17080 0.88303 1.00000
  O26 O 0.69631 0.24801 0.11708 1.00000
  O27 O 0.82920 0.61500 0.38303 1.00000
  O28 O 0.75199 0.30369 0.61708 1.00000
  O29 O 0.11915 0.25590 0.66255 1.00000
  O30 O 0.83154 0.29342 0.33758 1.00000
  O31 O 0.74410 0.88085 0.16255 1.00000
  O32 O 0.70658 0.16846 0.83758 1.00000

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