RbNpFe(PO5)2

Alexandria ALEX

Alex-ID: agm010865160 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbNpFe(PO5)2

Alex-ID

agm010865160

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

533.34

Å³

Cell a

8.0644

Cell b

8.1228

Cell c

9.9012

α angle

114.51

β angle

114.98

γ angle

83.55

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbNpFe(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.7697

eV/atom

Corrected total energy

-248.6366

Raw total energy

-229.1248

Electronic Structure

Indirect band gap

0.1562

Direct band gap

0.1562

DOS at Fermi level

7.4307

Total magnetisation

7.9998

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

RbNpFe(PO5)2

Computed at

2024-12-16 21:25:55.265580

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: agm010865160).

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 agm010865160
data_agm010865160
_cell_length_a     8.06443
_cell_length_b     8.12284
_cell_length_c     9.90122
_cell_angle_alpha  114.51463
_cell_angle_beta   114.98334
_cell_angle_gamma  83.55409
_cell_volume       533.34352
_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 0.33357 0.27187 0.43961 1.00000
  Rb2 Rb 0.66643 0.72813 0.56039 1.00000
  Np1 Np 0.77717 0.07241 0.33659 1.00000
  Np2 Np 0.22283 0.92759 0.66341 1.00000
  Fe1 Fe 0.75653 0.39094 0.97519 1.00000
  Fe2 Fe 0.24347 0.60906 0.02481 1.00000
  P1 P 0.90689 0.30605 0.71226 1.00000
  P2 P 0.09311 0.69395 0.28774 1.00000
  P3 P 0.46995 0.26428 0.06908 1.00000
  P4 P 0.53005 0.73572 0.93092 1.00000
  O1 O 0.37520 0.04790 0.63781 1.00000
  O2 O 0.53394 0.21992 0.21977 1.00000
  O3 O 0.30893 0.13055 0.92405 1.00000
  O4 O 0.96156 0.52096 0.16827 1.00000
  O5 O 0.06441 0.80446 0.67899 1.00000
  O6 O 0.24787 0.66205 0.43092 1.00000
  O7 O 0.99407 0.85240 0.37129 1.00000
  O8 O 0.40781 0.46138 0.11713 1.00000
  O9 O 0.83320 0.24548 0.80811 1.00000
  O10 O 0.75213 0.33795 0.56908 1.00000
  O11 O 0.69107 0.86945 0.07595 1.00000
  O12 O 0.00593 0.14760 0.62871 1.00000
  O13 O 0.93559 0.19554 0.32101 1.00000
  O14 O 0.46606 0.78008 0.78023 1.00000
  O15 O 0.16680 0.75452 0.19189 1.00000
  O16 O 0.63193 0.25515 0.02120 1.00000
  O17 O 0.36807 0.74485 0.97880 1.00000
  O18 O 0.03844 0.47904 0.83173 1.00000
  O19 O 0.59219 0.53862 0.88287 1.00000
  O20 O 0.62480 0.95210 0.36219 1.00000

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