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Na2Ni(Ge2O5)2

Alexandria ALEX

Alex-ID: agm019970495 · Space group: P-1 (#2)

Basic Information

Formula
Na2Ni(Ge2O5)2
Alex-ID
agm019970495
Elements
4
Sites
34
Space group
P-1 (#2)
Crystal system
triclinic
Volume
495.84
ų
Cell a
7.3303
Å
Cell b
7.9414
Å
Cell c
10.2738
Å
α angle
101.12
°
β angle
103.43
°
γ angle
115.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Ni(Ge2O5)2
Na
4.00 · 11.8%
Ni
2.00 · 5.9%
Ge
8.00 · 23.5%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-1.9793
eV/atom
Corrected total energy
-220.2434
eV
Raw total energy
-201.8696
eV

Electronic Structure

Indirect band gap
2.3705
eV
Direct band gap
2.3705
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9600
μB

Additional Information

Prototype ID

AB2C4D10_5_spg2

Decomposition

Ni2GeO4 Na4Ge9O20 Na2GeO3

Computed at

2025-01-15 06:34:17

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: agm019970495).

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 agm019970495
data_agm019970495
_cell_length_a     7.33027
_cell_length_b     7.94142
_cell_length_c     10.27376
_cell_angle_alpha  101.12430
_cell_angle_beta   103.42849
_cell_angle_gamma  115.33664
_cell_volume       495.83979
_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 0.25857 0.72579 0.58007 1.00000
  Na2 Na 0.34246 0.25408 0.02068 1.00000
  Na3 Na 0.65754 0.74592 0.97932 1.00000
  Na4 Na 0.74143 0.27421 0.41993 1.00000
  Ni1 Ni 0.25705 0.32200 0.42502 1.00000
  Ni2 Ni 0.74295 0.67800 0.57498 1.00000
  Ge1 Ge 0.09300 0.71412 0.85802 1.00000
  Ge2 Ge 0.23504 0.95266 0.19724 1.00000
  Ge3 Ge 0.19545 0.37984 0.74965 1.00000
  Ge4 Ge 0.38978 0.64588 0.26572 1.00000
  Ge5 Ge 0.61022 0.35412 0.73428 1.00000
  Ge6 Ge 0.80455 0.62016 0.25035 1.00000
  Ge7 Ge 0.76496 0.04734 0.80276 1.00000
  Ge8 Ge 0.90700 0.28588 0.14198 1.00000
  O1 O 0.04413 0.77222 0.70638 1.00000
  O2 O 0.96700 0.80066 0.18591 1.00000
  O3 O 0.27748 0.61999 0.86614 1.00000
  O4 O 0.22106 0.92263 0.01627 1.00000
  O5 O 0.11341 0.35502 0.57327 1.00000
  O6 O 0.14137 0.47118 0.12657 1.00000
  O7 O 0.41808 0.88634 0.29206 1.00000
  O8 O 0.43521 0.60923 0.42935 1.00000
  O9 O 0.43579 0.37053 0.82508 1.00000
  O10 O 0.65663 0.79684 0.72704 1.00000
  O11 O 0.34337 0.20316 0.27296 1.00000
  O12 O 0.56421 0.62947 0.17492 1.00000
  O13 O 0.56479 0.39077 0.57065 1.00000
  O14 O 0.58192 0.11366 0.70794 1.00000
  O15 O 0.85863 0.52882 0.87343 1.00000
  O16 O 0.88659 0.64498 0.42673 1.00000
  O17 O 0.77894 0.07737 0.98373 1.00000
  O18 O 0.72252 0.38001 0.13386 1.00000
  O19 O 0.03300 0.19934 0.81409 1.00000
  O20 O 0.95587 0.22778 0.29362 1.00000
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