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Na2PaGeO6

Alexandria ALEX

Alex-ID: agm004933566 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Na2PaGeO6
Alex-ID
agm004933566
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
129.48
ų
Cell a
5.6493
Å
Cell b
5.6492
Å
Cell c
5.7087
Å
α angle
60.34
°
β angle
60.34
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2PaGeO6
Na
2.00 · 20.0%
Pa
1.00 · 10.0%
Ge
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1494
eV/atom
Formation energy
-2.6240
eV/atom
Corrected total energy
-72.7430
eV
Raw total energy
-68.5293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
6.2744
Total magnetisation
1.0617
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Na4Ge9O20 Na2GeO3 NaO4 NaPa3O8

Computed at

2022-07-30 19:12:15.974560

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: agm004933566).

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 agm004933566
data_agm004933566
_cell_length_a     5.64928
_cell_length_b     5.64924
_cell_length_c     5.70872
_cell_angle_alpha  60.33532
_cell_angle_beta   60.34204
_cell_angle_gamma  59.99751
_cell_volume       129.48019
_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 0.56802 0.56812 0.29591 1.00000
  Na2 Na 0.06395 0.06385 0.80818 1.00000
  Pa1 Pa 0.81617 0.81617 0.55150 1.00000
  Ge1 Ge 0.31616 0.31617 0.05146 1.00000
  O1 O 0.55067 0.14385 0.28579 1.00000
  O2 O 0.14381 0.01973 0.28620 1.00000
  O3 O 0.01991 0.55056 0.28590 1.00000
  O4 O 0.48848 0.61273 0.81652 1.00000
  O5 O 0.61255 0.08198 0.81681 1.00000
  O6 O 0.08187 0.48844 0.81693 1.00000
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