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NaDy2GeO5

Alexandria ALEX

Alex-ID: agm005144580 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
NaDy2GeO5
Alex-ID
agm005144580
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
246.34
ų
Cell a
6.5563
Å
Cell b
6.5563
Å
Cell c
7.3713
Å
α angle
116.41
°
β angle
116.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaDy2GeO5
Na
2.00 · 11.1%
Dy
4.00 · 22.2%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3441
eV/atom
Formation energy
-2.8054
eV/atom
Corrected total energy
-130.3677
eV
Raw total energy
-123.3448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0912
eV
DOS at Fermi level
4.9289
Total magnetisation
1.4833
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

NaDyGeO4 Na2GeO3 Dy2O3 Ge

Computed at

2023-01-17 14:02:03.825945

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: agm005144580).

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 agm005144580
data_agm005144580
_cell_length_a     6.55628
_cell_length_b     6.55628
_cell_length_c     7.37127
_cell_angle_alpha  116.40532
_cell_angle_beta   116.40532
_cell_angle_gamma  90.00000
_cell_volume       246.34192
_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 0.25000 0.25000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.17809 0.32191 0.00000 1.00000
  Dy2 Dy 0.67809 0.17809 1.00000 1.00000
  Dy3 Dy 0.32191 0.82191 0.00000 1.00000
  Dy4 Dy 0.82191 0.67809 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  O1 O 0.98659 0.48659 0.25364 1.00000
  O2 O 0.73295 0.23295 0.74636 1.00000
  O3 O 0.01341 0.51341 0.74636 1.00000
  O4 O 0.23295 0.01341 0.74636 1.00000
  O5 O 0.51341 0.73295 0.74636 1.00000
  O6 O 0.76705 0.98659 0.25364 1.00000
  O7 O 0.48659 0.26705 0.25364 1.00000
  O8 O 0.26705 0.76705 0.25364 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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