Na2Np2Ge(O4F)2

Alexandria ALEX

Alex-ID: agm010705809 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula

Na2Np2Ge(O4F)2

Alex-ID

agm010705809

Elements

Sites

Space group

I4_1/amd (#141)

Crystal system

tetragonal

Volume

474.62

Å³

Cell a

7.0269

Cell b

7.0269

Cell c

10.8153

α angle

71.10

β angle

108.90

γ angle

89.93

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2Np2Ge(O4F)2

4.00 · 13.3%

2.00 · 6.7%

16.00 · 53.3%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.9569

eV/atom

Corrected total energy

-239.9931

Raw total energy

-228.7565

Electronic Structure

Indirect band gap

0.0002

Direct band gap

0.0042

DOS at Fermi level

13.4149

Total magnetisation

4.0009

μB

Additional Information

Prototype ID

AB2C2D2E8_10_spg141

Decomposition

Na4Ge9O20 NpO3 NaF Na2GeF6

Computed at

2024-12-06 00:59:12

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: agm010705809).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010705809
data_agm010705809
_cell_length_a     7.02692
_cell_length_b     7.02692
_cell_length_c     10.81530
_cell_angle_alpha  71.09765
_cell_angle_beta   108.90235
_cell_angle_gamma  89.93136
_cell_volume       474.61543
_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 0.00000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.45097 0.79899 0.40181 1.00000
  Np2 Np 0.54903 0.20101 0.59819 1.00000
  Np3 Np 0.20101 0.54903 0.90181 1.00000
  Np4 Np 0.79899 0.45097 0.09819 1.00000
  Ge1 Ge 0.37483 0.37483 0.25000 1.00000
  Ge2 Ge 0.62517 0.62517 0.75000 1.00000
  O1 O 0.87069 0.56292 0.87399 1.00000
  O2 O 0.43672 0.49652 0.37402 1.00000
  O3 O 0.71292 0.79696 0.40513 1.00000
  O4 O 0.79696 0.71292 0.09487 1.00000
  O5 O 0.80758 0.20238 0.59474 1.00000
  O6 O 0.56328 0.50348 0.62598 1.00000
  O7 O 0.79762 0.19242 0.09474 1.00000
  O8 O 0.50348 0.56328 0.87402 1.00000
  O9 O 0.20238 0.80758 0.90526 1.00000
  O10 O 0.43708 0.12931 0.37399 1.00000
  O11 O 0.20304 0.28708 0.90513 1.00000
  O12 O 0.49652 0.43672 0.12598 1.00000
  O13 O 0.19242 0.79762 0.40526 1.00000
  O14 O 0.12931 0.43708 0.12601 1.00000
  O15 O 0.56292 0.87069 0.62601 1.00000
  O16 O 0.28708 0.20304 0.59487 1.00000
  F1 F 0.66468 0.08544 0.82923 1.00000
  F2 F 0.08544 0.66468 0.67077 1.00000
  F3 F 0.33532 0.91456 0.17077 1.00000
  F4 F 0.91456 0.33532 0.32923 1.00000

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