Rb2Ba4Np(GeO4)4

Alexandria ALEX

Alex-ID: agm010897178 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2Ba4Np(GeO4)4

Alex-ID

agm010897178

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

526.62

Å³

Cell a

7.4413

Cell b

7.4622

Cell c

10.5528

α angle

100.82

β angle

91.62

γ angle

112.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Ba4Np(GeO4)4

2.00 · 7.4%

4.00 · 14.8%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

Energy & Stability

Energy above hull

0.0208

eV/atom

Formation energy

-2.7373

eV/atom

Corrected total energy

-194.2744

Raw total energy

-183.0377

Electronic Structure

Indirect band gap

0.5809

Direct band gap

0.5812

DOS at Fermi level

0.1060

Total magnetisation

1.0000

μB

Additional Information

Prototype ID

AB2C4D4E16_16_spg2

Decomposition

BaGeO3 Rb2NpO4

Computed at

2025-01-15 09:23:42

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: agm010897178).

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 agm010897178
data_agm010897178
_cell_length_a     7.44129
_cell_length_b     7.46221
_cell_length_c     10.55278
_cell_angle_alpha  100.81594
_cell_angle_beta   91.61699
_cell_angle_gamma  112.96128
_cell_volume       526.62393
_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
  Rb1 Rb 0.69493 0.32034 0.53756 1.00000
  Rb2 Rb 0.30507 0.67966 0.46244 1.00000
  Ba1 Ba 0.22488 0.96967 0.88108 1.00000
  Ba2 Ba 0.77512 0.03033 0.11892 1.00000
  Ba3 Ba 0.73996 0.46636 0.91499 1.00000
  Ba4 Ba 0.26004 0.53364 0.08501 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.67310 0.88930 0.77062 1.00000
  Ge2 Ge 0.32690 0.11070 0.22938 1.00000
  Ge3 Ge 0.25267 0.46690 0.75584 1.00000
  Ge4 Ge 0.74733 0.53310 0.24416 1.00000
  O1 O 0.61473 0.07334 0.86812 1.00000
  O2 O 0.38527 0.92666 0.13188 1.00000
  O3 O 0.82693 0.82952 0.86929 1.00000
  O4 O 0.17307 0.17048 0.13071 1.00000
  O5 O 0.75598 0.95604 0.62253 1.00000
  O6 O 0.24402 0.04396 0.37747 1.00000
  O7 O 0.44877 0.66853 0.70492 1.00000
  O8 O 0.55123 0.33147 0.29508 1.00000
  O9 O 0.10917 0.56610 0.85314 1.00000
  O10 O 0.89083 0.43390 0.14686 1.00000
  O11 O 0.12429 0.32089 0.60282 1.00000
  O12 O 0.87571 0.67911 0.39718 1.00000
  O13 O 0.35445 0.35715 0.85532 1.00000
  O14 O 0.64555 0.64285 0.14468 1.00000
  O15 O 0.85742 0.06569 0.38094 1.00000
  O16 O 0.14258 0.93431 0.61906 1.00000

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