H12Pd(N5O4)2

Alexandria ALEX

Alex-ID: agm005265985 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

H12Pd(N5O4)2

Alex-ID

agm005265985

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

331.27

Å³

Cell a

7.4329

Cell b

7.6307

Cell c

7.6556

α angle

99.54

β angle

122.38

γ angle

104.20

Composition

Element Composition (atomic fraction)

Composition Info

Formula

H12Pd(N5O4)2

12.00 · 38.7%

1.00 · 3.2%

10.00 · 32.3%

8.00 · 25.8%

Energy & Stability

Energy above hull

0.2768

eV/atom

Formation energy

-0.6206

eV/atom

Corrected total energy

-182.4998

Raw total energy

-176.8815

Electronic Structure

Indirect band gap

1.9653

Direct band gap

1.9681

DOS at Fermi level

0.0000

Total magnetisation

0.0670

μB

Additional Information

Prototype ID

AB8C10D12_3_spg2

Decomposition

Pd(NO)2 H2O N2

Computed at

2023-05-15 12:09:26.703830

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: agm005265985).

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 agm005265985
data_agm005265985
_cell_length_a     7.43292
_cell_length_b     7.63074
_cell_length_c     7.65555
_cell_angle_alpha  99.53948
_cell_angle_beta   122.37919
_cell_angle_gamma  104.19825
_cell_volume       331.27176
_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
  H1 H 0.22495 0.80280 0.95033 1.00000
  H2 H 0.84768 0.24389 0.81180 1.00000
  H3 H 0.74910 0.01774 0.14095 1.00000
  H4 H 0.00349 0.78456 0.70174 1.00000
  H5 H 0.87039 0.09545 0.64803 1.00000
  H6 H 0.25090 0.98226 0.85905 1.00000
  H7 H 0.99651 0.21544 0.29826 1.00000
  H8 H 0.15232 0.75611 0.18820 1.00000
  H9 H 0.89197 0.72119 0.12219 1.00000
  H10 H 0.12961 0.90455 0.35197 1.00000
  H11 H 0.10803 0.27881 0.87781 1.00000
  H12 H 0.77505 0.19720 0.04967 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  N1 N 0.13696 0.87835 0.86290 1.00000
  N2 N 0.29517 0.35793 0.60864 1.00000
  N3 N 0.94907 0.17366 0.81112 1.00000
  N4 N 0.36384 0.55938 0.67494 1.00000
  N5 N 0.54016 0.70675 0.27164 1.00000
  N6 N 0.70483 0.64207 0.39136 1.00000
  N7 N 0.63616 0.44062 0.32506 1.00000
  N8 N 0.86304 0.12165 0.13710 1.00000
  N9 N 0.05093 0.82634 0.18888 1.00000
  N10 N 0.45984 0.29325 0.72836 1.00000
  O1 O 0.76036 0.38993 0.47860 1.00000
  O2 O 0.38040 0.11225 0.68279 1.00000
  O3 O 0.32587 0.60325 0.13688 1.00000
  O4 O 0.67413 0.39675 0.86312 1.00000
  O5 O 0.48165 0.32879 0.12951 1.00000
  O6 O 0.61960 0.88775 0.31721 1.00000
  O7 O 0.23964 0.61007 0.52140 1.00000
  O8 O 0.51835 0.67121 0.87049 1.00000

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