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NaNd2GeO6

Alexandria ALEX

Alex-ID: agm004947149 · Space group: P2_1/c (#14)

Basic Information

Formula
NaNd2GeO6
Alex-ID
agm004947149
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
259.75
ų
Cell a
5.5448
Å
Cell b
5.9246
Å
Cell c
7.9100
Å
α angle
90.00
°
β angle
88.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd2GeO6
Na
2.00 · 10.0%
Nd
4.00 · 20.0%
Ge
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1428
eV/atom
Formation energy
-2.8167
eV/atom
Corrected total energy
-146.7940
eV
Raw total energy
-138.3665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
11.8073
Total magnetisation
2.1559
μB

Additional Information

Prototype ID

ABC2D6_315_spg14

Decomposition

NaNdGeO4 NdO2

Computed at

2022-07-30 20:31:35.951590

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: agm004947149).

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 agm004947149
data_agm004947149
_cell_length_a     5.54476
_cell_length_b     5.92458
_cell_length_c     7.91005
_cell_angle_alpha  90.00000
_cell_angle_beta   88.39962
_cell_angle_gamma  90.00000
_cell_volume       259.74679
_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 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.02307 0.93021 0.25467 1.00000
  Nd2 Nd 0.52307 0.56979 0.75467 1.00000
  Nd3 Nd 0.97693 0.06979 0.74533 1.00000
  Nd4 Nd 0.47693 0.43021 0.24533 1.00000
  Ge1 Ge 0.50000 0.00000 0.50000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  O1 O 0.28234 0.67092 0.04975 1.00000
  O2 O 0.78234 0.82908 0.54975 1.00000
  O3 O 0.71766 0.32908 0.95025 1.00000
  O4 O 0.21766 0.17092 0.45025 1.00000
  O5 O 0.33522 0.72513 0.43147 1.00000
  O6 O 0.83522 0.77487 0.93147 1.00000
  O7 O 0.66478 0.27487 0.56853 1.00000
  O8 O 0.16478 0.22513 0.06853 1.00000
  O9 O 0.88307 0.54833 0.22521 1.00000
  O10 O 0.38307 0.95167 0.72521 1.00000
  O11 O 0.11693 0.45167 0.77479 1.00000
  O12 O 0.61693 0.04833 0.27479 1.00000
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