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Rb2Np3TaO12

Alexandria ALEX

Alex-ID: agm030373136 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Np3TaO12
Alex-ID
agm030373136
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
306.59
ų
Cell a
6.7044
Å
Cell b
7.5929
Å
Cell c
7.7911
Å
α angle
61.12
°
β angle
66.49
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Np3TaO12
Rb
2.00 · 11.1%
Np
3.00 · 16.7%
Ta
1.00 · 5.6%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-3.1686
eV/atom
Corrected total energy
-169.1426
eV
Raw total energy
-160.7151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
7.9708
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

RbNpTaO6 RbNp2O6

Computed at

2025-02-07 14:53:29

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: agm030373136).

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 agm030373136
data_agm030373136
_cell_length_a     6.70440
_cell_length_b     7.59294
_cell_length_c     7.79107
_cell_angle_alpha  61.11559
_cell_angle_beta   66.48988
_cell_angle_gamma  65.81043
_cell_volume       306.58721
_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 0.38905 0.37746 0.33672 1.00000
  Rb2 Rb 0.61418 0.62084 0.65990 1.00000
  Np1 Np 0.99978 0.50005 0.00023 1.00000
  Np2 Np 0.49983 0.00023 0.00004 1.00000
  Np3 Np 0.99995 0.99987 0.50033 1.00000
  Ta1 Ta 0.99987 0.00017 0.00011 1.00000
  O1 O 0.70159 0.94610 0.17523 1.00000
  O2 O 0.28446 0.98999 0.47887 1.00000
  O3 O 0.93696 0.34956 0.29887 1.00000
  O4 O 0.84899 0.07808 0.78336 1.00000
  O5 O 0.36161 0.29490 0.97485 1.00000
  O6 O 0.11748 0.70400 0.01903 1.00000
  O7 O 0.29776 0.05459 0.82498 1.00000
  O8 O 0.71548 0.00941 0.52197 1.00000
  O9 O 0.06260 0.65039 0.70166 1.00000
  O10 O 0.15065 0.92246 0.21682 1.00000
  O11 O 0.63815 0.70554 0.02545 1.00000
  O12 O 0.88162 0.29636 0.98159 1.00000
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