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NaPdOF2

Alexandria ALEX

Alex-ID: agm005014643 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaPdOF2
Alex-ID
agm005014643
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
128.30
ų
Cell a
3.4616
Å
Cell b
5.5311
Å
Cell c
7.0555
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPdOF2
Na
2.00 · 20.0%
Pd
2.00 · 20.0%
O
2.00 · 20.0%
F
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1939
eV/atom
Formation energy
-1.7325
eV/atom
Corrected total energy
-45.9471
eV
Raw total energy
-44.5425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
3.9837
Total magnetisation
1.9411
μB

Additional Information

Prototype ID

ABCD2_1597_spg63

Decomposition

Na2PdF6 PdO Pd2O3 NaF

Computed at

2022-07-04 22:47:29.682031

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: agm005014643).

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 agm005014643
data_agm005014643
_cell_length_a     3.46158
_cell_length_b     5.53108
_cell_length_c     7.05550
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.23537
_cell_volume       128.30260
_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 0.26043 0.52087 0.75000 1.00000
  Na2 Na 0.73957 0.47913 0.25000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.92425 0.84849 0.75000 1.00000
  O2 O 0.07575 0.15151 0.25000 1.00000
  F1 F 0.63255 0.26510 0.55261 1.00000
  F2 F 0.36745 0.73490 0.44739 1.00000
  F3 F 0.36745 0.73490 0.05261 1.00000
  F4 F 0.63255 0.26510 0.94739 1.00000
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