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Na2Cd(GeO3)2

Alexandria ALEX

Alex-ID: agm010701285 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
Na2Cd(GeO3)2
Alex-ID
agm010701285
Elements
4
Sites
22
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
344.18
ų
Cell a
11.9966
Å
Cell b
11.8866
Å
Cell c
5.5334
Å
α angle
77.71
°
β angle
75.50
°
γ angle
26.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd(GeO3)2
Na
4.00 · 18.2%
Cd
2.00 · 9.1%
Ge
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-2.0196
eV/atom
Corrected total energy
-129.5213
eV
Raw total energy
-121.0938
eV

Electronic Structure

Indirect band gap
2.3885
eV
Direct band gap
2.3920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D6_65_spg43

Decomposition

Na2Cd3Ge3O10 Na4Ge9O20 Na2GeO3

Computed at

2024-04-23 13:58:20.152532

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: agm010701285).

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 agm010701285
data_agm010701285
_cell_length_a     11.99660
_cell_length_b     11.88658
_cell_length_c     5.53340
_cell_angle_alpha  77.71445
_cell_angle_beta   75.49794
_cell_angle_gamma  26.78761
_cell_volume       344.17979
_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 0.79438 0.36685 0.17443 1.00000
  Na2 Na 0.17443 0.66434 0.79438 1.00000
  Na3 Na 0.88315 0.45562 0.58566 1.00000
  Na4 Na 0.58566 0.07557 0.88315 1.00000
  Cd1 Cd 0.76079 0.23921 0.76079 1.00000
  Cd2 Cd 0.01079 0.48921 0.01079 1.00000
  Ge1 Ge 0.32628 0.84096 0.74679 1.00000
  Ge2 Ge 0.74679 0.08597 0.32628 1.00000
  Ge3 Ge 0.40904 0.92372 0.16403 1.00000
  Ge4 Ge 0.16403 0.50321 0.40904 1.00000
  O1 O 0.37880 0.64662 0.81203 1.00000
  O2 O 0.81203 0.16255 0.37880 1.00000
  O3 O 0.60338 0.87120 0.08745 1.00000
  O4 O 0.08745 0.43797 0.60338 1.00000
  O5 O 0.50019 0.74603 0.44000 1.00000
  O6 O 0.44000 0.31378 0.50019 1.00000
  O7 O 0.50397 0.74981 0.93622 1.00000
  O8 O 0.93622 0.81000 0.50397 1.00000
  O9 O 0.01097 0.15917 0.77612 1.00000
  O10 O 0.77612 0.05374 0.01097 1.00000
  O11 O 0.09083 0.23903 0.19626 1.00000
  O12 O 0.19626 0.47388 0.09083 1.00000
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