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NpGeO2

Alexandria ALEX

Alex-ID: agm005241190 · Space group: I4_1/amd (#141)

Basic Information

Formula
NpGeO2
Alex-ID
agm005241190
Elements
3
Sites
16
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
255.57
ų
Cell a
7.3792
Å
Cell b
7.3792
Å
Cell c
7.3792
Å
α angle
125.72
°
β angle
125.72
°
γ angle
80.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpGeO2
Np
4.00 · 25.0%
Ge
4.00 · 25.0%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.7812
eV/atom
Formation energy
-1.9131
eV/atom
Corrected total energy
-140.5080
eV
Raw total energy
-134.8896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
31.4095
Total magnetisation
15.1368
μB

Additional Information

Prototype ID

ABC2_6870_spg141

Decomposition

Ge NpO2

Computed at

2023-05-07 08:50:05.523383

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: agm005241190).

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 agm005241190
data_agm005241190
_cell_length_a     7.37916
_cell_length_b     7.37916
_cell_length_c     7.37916
_cell_angle_alpha  125.71641
_cell_angle_beta   125.71641
_cell_angle_gamma  80.35474
_cell_volume       255.56542
_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 0.37500 0.12500 0.75000 1.00000
  Np2 Np 0.37500 0.62500 0.25000 1.00000
  Np3 Np 0.87500 0.62500 0.25000 1.00000
  Np4 Np 0.37500 0.62500 0.75000 1.00000
  Ge1 Ge 0.87500 0.62500 0.75000 1.00000
  Ge2 Ge 0.87500 0.12500 0.25000 1.00000
  Ge3 Ge 0.37500 0.12500 0.25000 1.00000
  Ge4 Ge 0.87500 0.12500 0.75000 1.00000
  O1 O 0.65050 0.42242 0.22808 1.00000
  O2 O 0.19435 0.42242 0.77192 1.00000
  O3 O 0.17242 0.44435 0.27192 1.00000
  O4 O 0.09950 0.82758 0.27192 1.00000
  O5 O 0.17242 0.90050 0.72808 1.00000
  O6 O 0.55565 0.82758 0.72808 1.00000
  O7 O 0.57758 0.80565 0.22808 1.00000
  O8 O 0.57758 0.34950 0.77192 1.00000
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