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NaAs4(PdO7)2

Alexandria ALEX

Alex-ID: agm020031908 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaAs4(PdO7)2
Alex-ID
agm020031908
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.61
ų
Cell a
4.9955
Å
Cell b
7.2637
Å
Cell c
8.3009
Å
α angle
88.34
°
β angle
92.05
°
γ angle
107.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAs4(PdO7)2
Na
1.00 · 4.8%
As
4.00 · 19.0%
Pd
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-1.4314
eV/atom
Corrected total energy
-129.7781
eV
Raw total energy
-119.9461
eV

Electronic Structure

Indirect band gap
0.2215
eV
Direct band gap
0.4367
eV
DOS at Fermi level
1.1582
Total magnetisation
1.0216
μB

Additional Information

Prototype ID

AB2C4D14_27_spg1

Decomposition

Pd2O3 PdO2 Na7As11O31 As2O5

Computed at

2024-12-24 15:57:29

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: agm020031908).

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 agm020031908
data_agm020031908
_cell_length_a     4.99548
_cell_length_b     7.26367
_cell_length_c     8.30089
_cell_angle_alpha  88.33583
_cell_angle_beta   92.05289
_cell_angle_gamma  107.12159
_cell_volume       287.61469
_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 0.48879 0.99979 0.99987 1.00000
  As1 As 0.45405 0.37193 0.24389 1.00000
  As2 As 0.54077 0.62812 0.75876 1.00000
  As3 As 0.89951 0.78088 0.30691 1.00000
  As4 As 0.09513 0.21942 0.69562 1.00000
  Pd1 Pd 0.99730 0.49978 0.00131 1.00000
  Pd2 Pd 0.49735 0.99998 0.50130 1.00000
  O1 O 0.60824 0.32990 0.07205 1.00000
  O2 O 0.38627 0.66993 0.93056 1.00000
  O3 O 0.30437 0.45775 0.63530 1.00000
  O4 O 0.69036 0.54247 0.36721 1.00000
  O5 O 0.67956 0.92721 0.30403 1.00000
  O6 O 0.31499 0.07296 0.69858 1.00000
  O7 O 0.67128 0.83905 0.64940 1.00000
  O8 O 0.32348 0.16095 0.35323 1.00000
  O9 O 0.16025 0.44530 0.21460 1.00000
  O10 O 0.83433 0.55445 0.78806 1.00000
  O11 O 0.00249 0.21662 0.89175 1.00000
  O12 O 0.99292 0.78339 0.11096 1.00000
  O13 O 0.85092 0.21386 0.54220 1.00000
  O14 O 0.14365 0.78626 0.46039 1.00000
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