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HEAS Data Platform · Materials Science Database

Np2NiGeO6

Alexandria ALEX

Alex-ID: agm002299367 · Space group: R-3 (#148)

Basic Information

Formula
Np2NiGeO6
Alex-ID
agm002299367
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
116.77
ų
Cell a
5.4110
Å
Cell b
5.4113
Å
Cell c
5.4118
Å
α angle
61.88
°
β angle
61.88
°
γ angle
61.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2NiGeO6
Np
2.00 · 20.0%
Ni
1.00 · 10.0%
Ge
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.4530
eV/atom
Formation energy
-2.3285
eV/atom
Corrected total energy
-89.3167
eV
Raw total energy
-82.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
1.3617
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

NpO2 Ni GeO2

Computed at

2018-10-17 20:20:14

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: agm002299367).

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 agm002299367
data_agm002299367
_cell_length_a     5.41103
_cell_length_b     5.41135
_cell_length_c     5.41175
_cell_angle_alpha  61.87879
_cell_angle_beta   61.87939
_cell_angle_gamma  61.88281
_cell_volume       116.76586
_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
  Np1 Np 0.75057 0.75055 0.75041 1.00000
  Np2 Np 0.25023 0.25025 0.25038 1.00000
  Ni1 Ni 0.00040 0.00040 0.00040 1.00000
  Ge1 Ge 0.50043 0.50040 0.50040 1.00000
  O1 O 0.26618 0.81623 0.66553 1.00000
  O2 O 0.81630 0.66546 0.26667 1.00000
  O3 O 0.66532 0.26624 0.81640 1.00000
  O4 O 0.33548 0.73460 0.18439 1.00000
  O5 O 0.18451 0.33533 0.73417 1.00000
  O6 O 0.73465 0.18459 0.33527 1.00000
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