K3RbNp4(MoO10)2

Alexandria ALEX

Alex-ID: agm010849700 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

K3RbNp4(MoO10)2

Alex-ID

agm010849700

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

550.01

Å³

Cell a

7.0434

Cell b

7.1861

Cell c

11.2256

α angle

78.94

β angle

83.20

γ angle

82.23

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3RbNp4(MoO10)2

3.00 · 10.0%

1.00 · 3.3%

4.00 · 13.3%

2.00 · 6.7%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0056

eV/atom

Formation energy

-2.8178

eV/atom

Corrected total energy

-261.3960

Raw total energy

-240.2882

Electronic Structure

Indirect band gap

0.0226

Direct band gap

0.0441

DOS at Fermi level

17.2553

Total magnetisation

4.0006

μB

Additional Information

Prototype ID

AB2C3D4E20_0_spg2

Decomposition

K2Mo3O10 Rb2Mo3O10 K2Np2O7 NpO3

Computed at

2025-03-20 13:35:26.842122

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: agm010849700).

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 agm010849700
data_agm010849700
_cell_length_a     7.04343
_cell_length_b     7.18608
_cell_length_c     11.22558
_cell_angle_alpha  78.94377
_cell_angle_beta   83.19942
_cell_angle_gamma  82.22739
_cell_volume       550.00590
_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
  K1 K 0.96532 0.05867 0.69059 1.00000
  K2 K 0.03468 0.94133 0.30941 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Np1 Np 0.76323 0.48638 0.43713 1.00000
  Np2 Np 0.23677 0.51362 0.56287 1.00000
  Np3 Np 0.70510 0.54630 0.75767 1.00000
  Np4 Np 0.29490 0.45370 0.24233 1.00000
  Mo1 Mo 0.17755 0.61608 0.90821 1.00000
  Mo2 Mo 0.82245 0.38392 0.09179 1.00000
  O1 O 0.15245 0.44714 0.05793 1.00000
  O2 O 0.84755 0.55286 0.94207 1.00000
  O3 O 0.91279 0.48586 0.60871 1.00000
  O4 O 0.08721 0.51414 0.39129 1.00000
  O5 O 0.80051 0.22297 0.47515 1.00000
  O6 O 0.19949 0.77703 0.52485 1.00000
  O7 O 0.72927 0.74739 0.39083 1.00000
  O8 O 0.27073 0.25261 0.60917 1.00000
  O9 O 0.14166 0.53743 0.76911 1.00000
  O10 O 0.85834 0.46257 0.23089 1.00000
  O11 O 0.71056 0.80517 0.70869 1.00000
  O12 O 0.28944 0.19483 0.29131 1.00000
  O13 O 0.46568 0.46337 0.39066 1.00000
  O14 O 0.53432 0.53663 0.60934 1.00000
  O15 O 0.69517 0.28973 0.81619 1.00000
  O16 O 0.30483 0.71027 0.18381 1.00000
  O17 O 0.43513 0.62752 0.88610 1.00000
  O18 O 0.56487 0.37248 0.11390 1.00000
  O19 O 0.08509 0.85523 0.90742 1.00000
  O20 O 0.91491 0.14477 0.09258 1.00000

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