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Na2P4PdO12

Alexandria ALEX

Alex-ID: agm020097685 · Space group: P-1 (#2)

Basic Information

Formula
Na2P4PdO12
Alex-ID
agm020097685
Elements
4
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.76
ų
Cell a
5.7224
Å
Cell b
7.3045
Å
Cell c
7.5732
Å
α angle
109.39
°
β angle
91.75
°
γ angle
100.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2P4PdO12
Na
2.00 · 10.5%
P
4.00 · 21.1%
Pd
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4244
eV/atom
Corrected total energy
-135.0332
eV
Raw total energy
-126.6057
eV

Electronic Structure

Indirect band gap
1.6777
eV
Direct band gap
1.7316
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1853
μB

Additional Information

Prototype ID

AB2C4D12_72_spg2

Decomposition

Na2P4PdO12

Computed at

2025-01-26 21:30:34

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: agm020097685).

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 agm020097685
data_agm020097685
_cell_length_a     5.72241
_cell_length_b     7.30451
_cell_length_c     7.57324
_cell_angle_alpha  109.39484
_cell_angle_beta   91.75078
_cell_angle_gamma  100.86243
_cell_volume       291.75743
_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
  Na1 Na 0.64329 0.72935 0.57331 1.00000
  Na2 Na 0.35671 0.27065 0.42669 1.00000
  P1 P 0.26618 0.75875 0.19577 1.00000
  P2 P 0.88156 0.42405 0.21381 1.00000
  P3 P 0.11844 0.57595 0.78619 1.00000
  P4 P 0.73382 0.24125 0.80423 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.48180 0.77225 0.31457 1.00000
  O2 O 0.27877 0.62108 0.98147 1.00000
  O3 O 0.78526 0.04233 0.80402 1.00000
  O4 O 0.02508 0.64841 0.25691 1.00000
  O5 O 0.93466 0.70923 0.82334 1.00000
  O6 O 0.27815 0.57425 0.63524 1.00000
  O7 O 0.72185 0.42575 0.36476 1.00000
  O8 O 0.06534 0.29077 0.17666 1.00000
  O9 O 0.97492 0.35159 0.74309 1.00000
  O10 O 0.21474 0.95767 0.19598 1.00000
  O11 O 0.72123 0.37892 0.01853 1.00000
  O12 O 0.51820 0.22775 0.68543 1.00000
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