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Na2YbGeO4

Alexandria ALEX

Alex-ID: agm002229239 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Na2YbGeO4
Alex-ID
agm002229239
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
120.81
ų
Cell a
6.1615
Å
Cell b
6.1617
Å
Cell c
6.1617
Å
α angle
67.81
°
β angle
133.54
°
γ angle
133.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2YbGeO4
Na
2.00 · 25.0%
Ge
1.00 · 12.5%
Yb
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0306
eV/atom
Formation energy
-2.4596
eV/atom
Corrected total energy
-48.2910
eV
Raw total energy
-45.4818
eV

Electronic Structure

Indirect band gap
2.8113
eV
Direct band gap
2.8113
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_36_spg42

Decomposition

Na2GeO3 YbO

Computed at

2018-07-04 14:31:07

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: agm002229239).

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 agm002229239
data_agm002229239
_cell_length_a     6.16148
_cell_length_b     6.16169
_cell_length_c     6.16169
_cell_angle_alpha  67.81074
_cell_angle_beta   133.54193
_cell_angle_gamma  133.54193
_cell_volume       120.80714
_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 0.49998 0.74998 0.24998 1.00000
  Na2 Na 0.49998 0.24998 0.74998 1.00000
  Ge1 Ge 0.00002 0.00003 0.00003 1.00000
  Yb1 Yb 0.00000 0.49997 0.49997 1.00000
  O1 O 0.57666 0.89068 0.89068 1.00000
  O2 O 0.42336 0.31403 0.31403 1.00000
  O3 O 0.00000 0.10932 0.68604 1.00000
  O4 O 0.00000 0.68604 0.10932 1.00000
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