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ZrPaGeO6

Alexandria ALEX

Alex-ID: agm005074635 · Space group: P-31c (#163)

Alexandria Database API

Basic Information

Formula
ZrPaGeO6
Alex-ID
agm005074635
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
243.03
ų
Cell a
5.6324
Å
Cell b
5.6324
Å
Cell c
8.8461
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPaGeO6
Zr
2.00 · 11.1%
Pa
2.00 · 11.1%
Ge
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3309
eV/atom
Formation energy
-3.0405
eV/atom
Corrected total energy
-159.5566
eV
Raw total energy
-151.1291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.5415
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD6_10_spg163

Decomposition

ZrGeO4 Pa2O5 ZrO2 Ge

Computed at

2022-08-09 11:13:22.021553

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: agm005074635).

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 agm005074635
data_agm005074635
_cell_length_a     5.63237
_cell_length_b     5.63237
_cell_length_c     8.84608
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       243.03222
_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
  Zr1 Zr 0.66667 0.33333 0.25000 1.00000
  Zr2 Zr 0.33333 0.66667 0.75000 1.00000
  Pa1 Pa 0.33333 0.66667 0.25000 1.00000
  Pa2 Pa 0.66667 0.33333 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  O1 O 0.67074 0.66287 0.12847 1.00000
  O2 O 0.99212 0.32926 0.12847 1.00000
  O3 O 0.32926 0.99213 0.62847 1.00000
  O4 O 0.00788 0.67074 0.87153 1.00000
  O5 O 0.33713 0.32926 0.37153 1.00000
  O6 O 0.99212 0.66287 0.37153 1.00000
  O7 O 0.66287 0.99213 0.87153 1.00000
  O8 O 0.67074 0.00787 0.37153 1.00000
  O9 O 0.00788 0.33713 0.62847 1.00000
  O10 O 0.33713 0.00787 0.12847 1.00000
  O11 O 0.66287 0.67074 0.62847 1.00000
  O12 O 0.32926 0.33713 0.87153 1.00000
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