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Na2PaAs2O7

Alexandria ALEX

Alex-ID: agm004589593 · Space group: R-3m (#166)

Basic Information

Formula
Na2PaAs2O7
Alex-ID
agm004589593
Elements
4
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.91
ų
Cell a
5.9239
Å
Cell b
5.9239
Å
Cell c
9.0581
Å
α angle
70.91
°
β angle
70.91
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaAs2O7
Na
2.00 · 16.7%
Pa
1.00 · 8.3%
As
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3009
eV/atom
Formation energy
-2.2475
eV/atom
Corrected total energy
-83.1128
eV
Raw total energy
-78.1968
eV

Electronic Structure

Indirect band gap
0.2248
eV
Direct band gap
0.4498
eV
DOS at Fermi level
1.3028
Total magnetisation
1.0307
μB

Additional Information

Prototype ID

AB2C2D7_243_spg166

Decomposition

Na4As2O7 NaPa3O8 As2O3 NaAsO2

Computed at

2022-06-26 02:56:03.150393

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: agm004589593).

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 agm004589593
data_agm004589593
_cell_length_a     5.92389
_cell_length_b     5.92389
_cell_length_c     9.05808
_cell_angle_alpha  70.91353
_cell_angle_beta   70.91353
_cell_angle_gamma  60.00000
_cell_volume       254.90629
_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 0.79819 0.79819 0.60543 1.00000
  Na2 Na 0.20181 0.20181 0.39457 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  As1 As 0.92023 0.92023 0.23930 1.00000
  As2 As 0.07977 0.07977 0.76070 1.00000
  O1 O 0.18973 0.72544 0.35946 1.00000
  O2 O 0.72538 0.18973 0.35946 1.00000
  O3 O 0.72544 0.72538 0.35946 1.00000
  O4 O 0.27462 0.27456 0.64054 1.00000
  O5 O 0.81027 0.27462 0.64054 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.27456 0.81027 0.64054 1.00000
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