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NaY2GeO5

Alexandria ALEX

Alex-ID: agm005144556 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
NaY2GeO5
Alex-ID
agm005144556
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
247.61
ų
Cell a
5.7700
Å
Cell b
6.5508
Å
Cell c
6.5508
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY2GeO5
Na
2.00 · 11.1%
Y
4.00 · 22.2%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3825
eV/atom
Formation energy
-2.7457
eV/atom
Corrected total energy
-136.7304
eV
Raw total energy
-129.7074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
3.4880
Total magnetisation
1.8213
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

NaYGeO4 Na2GeO3 Y2O3 Ge

Computed at

2023-01-17 14:13:03.189891

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: agm005144556).

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 agm005144556
data_agm005144556
_cell_length_a     5.76998
_cell_length_b     6.55080
_cell_length_c     6.55080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       247.60720
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.67716 0.17716 1.00000
  Y2 Y 0.50000 0.17716 0.32284 1.00000
  Y3 Y 0.50000 0.82284 0.67716 1.00000
  Y4 Y 0.50000 0.32284 0.82284 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.24901 0.13813 0.63813 1.00000
  O4 O 0.24901 0.86187 0.36187 1.00000
  O5 O 0.24901 0.36187 0.13813 1.00000
  O6 O 0.24901 0.63813 0.86187 1.00000
  O7 O 0.75099 0.13813 0.63813 1.00000
  O8 O 0.75099 0.63813 0.86187 1.00000
  O9 O 0.75099 0.86187 0.36187 1.00000
  O10 O 0.75099 0.36187 0.13813 1.00000
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