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NaNdGeO4

Alexandria ALEX

Alex-ID: agm065356715 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
NaNdGeO4
Alex-ID
agm065356715
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
430.50
ų
Cell a
5.4021
Å
Cell b
6.7250
Å
Cell c
11.8500
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNdGeO4
Na
4.00 · 14.3%
Nd
4.00 · 14.3%
Ge
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8115
eV/atom
Corrected total energy
-200.8879
eV
Raw total energy
-189.6513
eV

Electronic Structure

Indirect band gap
3.5426
eV
Direct band gap
3.6840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_32_spg62

Decomposition

NaNdGeO4

Computed at

2024-11-13 01:28:24.679032

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: agm065356715).

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 agm065356715
data_agm065356715
_cell_length_a     5.40209
_cell_length_b     6.72501
_cell_length_c     11.85002
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.50073
_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 0.00000 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Na4 Na 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50009 0.75000 0.27943 1.00000
  Nd2 Nd 0.00009 0.25000 0.22057 1.00000
  Nd3 Nd 0.49991 0.25000 0.72057 1.00000
  Nd4 Nd 0.99991 0.75000 0.77943 1.00000
  Ge1 Ge 0.06142 0.75000 0.09495 1.00000
  Ge2 Ge 0.56142 0.25000 0.40505 1.00000
  Ge3 Ge 0.93858 0.25000 0.90505 1.00000
  Ge4 Ge 0.43858 0.75000 0.59495 1.00000
  O1 O 0.73854 0.75000 0.10750 1.00000
  O2 O 0.23854 0.25000 0.39250 1.00000
  O3 O 0.26146 0.25000 0.89250 1.00000
  O4 O 0.76146 0.75000 0.60750 1.00000
  O5 O 0.31478 0.75000 0.45710 1.00000
  O6 O 0.81478 0.25000 0.04290 1.00000
  O7 O 0.68522 0.25000 0.54290 1.00000
  O8 O 0.18522 0.75000 0.95710 1.00000
  O9 O 0.20880 0.95301 0.16962 1.00000
  O10 O 0.70880 0.04699 0.33038 1.00000
  O11 O 0.79120 0.45301 0.83038 1.00000
  O12 O 0.29120 0.54699 0.66962 1.00000
  O13 O 0.79120 0.04699 0.83038 1.00000
  O14 O 0.29120 0.95301 0.66962 1.00000
  O15 O 0.20880 0.54699 0.16962 1.00000
  O16 O 0.70880 0.45301 0.33038 1.00000
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