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Na2Sc2GeO6

Alexandria ALEX

Alex-ID: agm004580025 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na2Sc2GeO6
Alex-ID
agm004580025
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
139.10
ų
Cell a
5.3544
Å
Cell b
5.3544
Å
Cell c
5.8308
Å
α angle
98.31
°
β angle
98.31
°
γ angle
119.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sc2GeO6
Na
2.00 · 18.2%
Sc
2.00 · 18.2%
Ge
1.00 · 9.1%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-2.8814
eV/atom
Corrected total energy
-81.3635
eV
Raw total energy
-77.1498
eV

Electronic Structure

Indirect band gap
3.5507
eV
Direct band gap
3.7188
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Na2GeO3 Sc2O3

Computed at

2022-06-24 17:19:56.932841

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: agm004580025).

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 agm004580025
data_agm004580025
_cell_length_a     5.35441
_cell_length_b     5.35441
_cell_length_c     5.83080
_cell_angle_alpha  98.30968
_cell_angle_beta   98.30968
_cell_angle_gamma  119.67686
_cell_volume       139.10176
_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 0.83732 0.16268 0.00000 1.00000
  Na2 Na 0.16268 0.83732 0.00000 1.00000
  Sc1 Sc 0.33417 0.66583 0.50000 1.00000
  Sc2 Sc 0.66583 0.33417 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  O1 O 0.75904 0.75904 0.68656 1.00000
  O2 O 0.05350 0.37095 0.68959 1.00000
  O3 O 0.24096 0.24096 0.31344 1.00000
  O4 O 0.37095 0.05350 0.68959 1.00000
  O5 O 0.94650 0.62905 0.31041 1.00000
  O6 O 0.62905 0.94650 0.31041 1.00000
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