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Na5Zr4Ge3(PO8)3

Alexandria ALEX

Alex-ID: agm010649979 · Space group: R32 (#155)

Alexandria Database API

Basic Information

Formula
Na5Zr4Ge3(PO8)3
Alex-ID
agm010649979
Elements
5
Sites
39
Space group
R32 (#155)
Crystal system
trigonal
Volume
569.14
ų
Cell a
9.3705
Å
Cell b
9.3705
Å
Cell c
9.3705
Å
α angle
59.05
°
β angle
59.05
°
γ angle
59.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Zr4Ge3(PO8)3
Na
5.00 · 12.8%
Zr
4.00 · 10.3%
Ge
3.00 · 7.7%
P
3.00 · 7.7%
O
24.00 · 61.5%

Energy & Stability

Energy above hull
0.0317
eV/atom
Formation energy
-2.8588
eV/atom
Corrected total energy
-301.3590
eV
Raw total energy
-284.5040
eV

Electronic Structure

Indirect band gap
3.8908
eV
Direct band gap
3.8908
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4D5E24_0_spg155

Decomposition

Na4ZrP2O9 NaZr2(PO4)3 Na4Ge9O20 ZrO2

Computed at

2024-08-24 23:53:40.527774

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: agm010649979).

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 agm010649979
data_agm010649979
_cell_length_a     9.37052
_cell_length_b     9.37052
_cell_length_c     9.37052
_cell_angle_alpha  59.04547
_cell_angle_beta   59.04547
_cell_angle_gamma  59.04547
_cell_volume       569.13861
_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 0.25036 0.25036 0.25036 1.00000
  Na2 Na 0.86798 0.50000 0.13202 1.00000
  Na3 Na 0.50000 0.13202 0.86798 1.00000
  Na4 Na 0.13202 0.86798 0.50000 1.00000
  Na5 Na 0.74964 0.74964 0.74964 1.00000
  Zr1 Zr 0.09862 0.09862 0.09862 1.00000
  Zr2 Zr 0.90138 0.90138 0.90138 1.00000
  Zr3 Zr 0.60622 0.60622 0.60622 1.00000
  Zr4 Zr 0.39378 0.39378 0.39378 1.00000
  Ge1 Ge 0.50000 0.78227 0.21773 1.00000
  Ge2 Ge 0.21773 0.50000 0.78227 1.00000
  Ge3 Ge 0.78227 0.21773 0.50000 1.00000
  P1 P 0.70025 0.29975 0.00000 1.00000
  P2 P 0.29975 0.00000 0.70025 1.00000
  P3 P 0.00000 0.70025 0.29975 1.00000
  O1 O 0.94781 0.74386 0.14484 1.00000
  O2 O 0.74386 0.14484 0.94781 1.00000
  O3 O 0.31914 0.97581 0.17563 1.00000
  O4 O 0.14484 0.94781 0.74386 1.00000
  O5 O 0.68086 0.82437 0.02419 1.00000
  O6 O 0.51083 0.58299 0.23195 1.00000
  O7 O 0.17563 0.31914 0.97581 1.00000
  O8 O 0.02419 0.68086 0.82437 1.00000
  O9 O 0.82437 0.02419 0.68086 1.00000
  O10 O 0.85516 0.25614 0.05219 1.00000
  O11 O 0.52540 0.31157 0.15959 1.00000
  O12 O 0.25614 0.05219 0.85516 1.00000
  O13 O 0.23195 0.51083 0.58299 1.00000
  O14 O 0.97581 0.17563 0.31914 1.00000
  O15 O 0.58299 0.23195 0.51083 1.00000
  O16 O 0.68843 0.47460 0.84041 1.00000
  O17 O 0.47460 0.84041 0.68843 1.00000
  O18 O 0.31157 0.15959 0.52540 1.00000
  O19 O 0.05219 0.85516 0.25614 1.00000
  O20 O 0.84041 0.68843 0.47460 1.00000
  O21 O 0.41701 0.48917 0.76805 1.00000
  O22 O 0.15959 0.52540 0.31157 1.00000
  O23 O 0.76805 0.41701 0.48917 1.00000
  O24 O 0.48917 0.76805 0.41701 1.00000
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