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Na2Pa2I2O5

Alexandria ALEX

Alex-ID: agm004487403 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Na2Pa2I2O5
Alex-ID
agm004487403
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
263.23
ų
Cell a
4.2812
Å
Cell b
4.2812
Å
Cell c
14.6775
Å
α angle
98.39
°
β angle
98.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Pa2I2O5
Na
2.00 · 18.2%
Pa
2.00 · 18.2%
I
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0542
eV/atom
Formation energy
-2.9905
eV/atom
Corrected total energy
-82.4222
eV
Raw total energy
-78.9107
eV

Electronic Structure

Indirect band gap
2.3413
eV
Direct band gap
2.4892
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

NaPaI6 NaPa3O8 NaI

Computed at

2022-06-17 10:14:17.560545

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: agm004487403).

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 agm004487403
data_agm004487403
_cell_length_a     4.28115
_cell_length_b     4.28115
_cell_length_c     14.67745
_cell_angle_alpha  98.38599
_cell_angle_beta   98.38599
_cell_angle_gamma  90.00000
_cell_volume       263.22833
_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 0.35567 0.35567 0.71133 1.00000
  Na2 Na 0.64433 0.64433 0.28867 1.00000
  Pa1 Pa 0.07380 0.07380 0.14760 1.00000
  Pa2 Pa 0.92620 0.92620 0.85240 1.00000
  I1 I 0.18623 0.18623 0.37245 1.00000
  I2 I 0.81377 0.81377 0.62755 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.58471 0.08471 0.16942 1.00000
  O3 O 0.91529 0.41529 0.83058 1.00000
  O4 O 0.08471 0.58471 0.16942 1.00000
  O5 O 0.41529 0.91529 0.83058 1.00000
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