Rb2TbNp(PO4)3

Alexandria ALEX

Alex-ID: agm011189232 · Space group: P2_13 (#198)

Alexandria Database API

Basic Information

Formula

Rb2TbNp(PO4)3

Alex-ID

agm011189232

Elements

Sites

Space group

P2_13 (#198)

Crystal system

cubic

Volume

1,247.78

Å³

Cell a

10.7658

Cell b

10.7658

Cell c

10.7658

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2TbNp(PO4)3

8.00 · 10.5%

4.00 · 5.3%

12.00 · 15.8%

48.00 · 63.2%

Energy & Stability

Energy above hull

0.0004

eV/atom

Formation energy

-3.1134

eV/atom

Corrected total energy

-617.5671

Raw total energy

-583.8572

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

51.6682

Total magnetisation

12.0000

μB

Additional Information

Prototype ID

ABC2D3E12_0_spg198

Decomposition

Rb2TbNp(PO4)3

Computed at

2024-08-24 23:46:08.779983

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: agm011189232).

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 agm011189232
data_agm011189232
_cell_length_a     10.76580
_cell_length_b     10.76580
_cell_length_c     10.76580
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1247.78244
_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 0.07042 0.42958 0.57042 1.00000
  Rb2 Rb 0.20637 0.79363 0.29363 1.00000
  Rb3 Rb 0.29363 0.20637 0.79363 1.00000
  Rb4 Rb 0.42958 0.57042 0.07042 1.00000
  Rb5 Rb 0.57042 0.07042 0.42958 1.00000
  Rb6 Rb 0.70637 0.70637 0.70637 1.00000
  Rb7 Rb 0.79363 0.29363 0.20637 1.00000
  Rb8 Rb 0.92958 0.92958 0.92958 1.00000
  Tb1 Tb 0.08362 0.58362 0.91638 1.00000
  Tb2 Tb 0.41638 0.41638 0.41638 1.00000
  Tb3 Tb 0.58362 0.91638 0.08362 1.00000
  Tb4 Tb 0.91638 0.08362 0.58362 1.00000
  Np1 Np 0.14955 0.14955 0.14955 1.00000
  Np2 Np 0.35045 0.85045 0.64955 1.00000
  Np3 Np 0.64955 0.35045 0.85045 1.00000
  Np4 Np 0.85045 0.64955 0.35045 1.00000
  P1 P 0.03397 0.76511 0.62548 1.00000
  P2 P 0.12548 0.46603 0.23489 1.00000
  P3 P 0.23489 0.12548 0.46603 1.00000
  P4 P 0.26511 0.87452 0.96603 1.00000
  P5 P 0.37452 0.53397 0.73489 1.00000
  P6 P 0.46603 0.23489 0.12548 1.00000
  P7 P 0.53397 0.73489 0.37452 1.00000
  P8 P 0.62548 0.03397 0.76511 1.00000
  P9 P 0.73489 0.37452 0.53397 1.00000
  P10 P 0.76511 0.62548 0.03397 1.00000
  P11 P 0.87452 0.96603 0.26511 1.00000
  P12 P 0.96603 0.26511 0.87452 1.00000
  O1 O 0.01099 0.39802 0.84952 1.00000
  O2 O 0.02110 0.54687 0.29594 1.00000
  O3 O 0.02107 0.68365 0.74194 1.00000
  O4 O 0.04687 0.20406 0.97890 1.00000
  O5 O 0.07901 0.32786 0.23428 1.00000
  O6 O 0.10198 0.15048 0.51099 1.00000
  O7 O 0.15048 0.51099 0.10198 1.00000
  O8 O 0.17214 0.76572 0.57901 1.00000
  O9 O 0.18365 0.75806 0.97893 1.00000
  O10 O 0.20406 0.97890 0.04687 1.00000
  O11 O 0.25806 0.52107 0.81635 1.00000
  O12 O 0.23428 0.07901 0.32786 1.00000
  O13 O 0.26572 0.92099 0.82786 1.00000
  O14 O 0.24194 0.47893 0.31635 1.00000
  O15 O 0.29594 0.02110 0.54687 1.00000
  O16 O 0.31635 0.24194 0.47893 1.00000
  O17 O 0.32786 0.23428 0.07901 1.00000
  O18 O 0.34952 0.48901 0.60198 1.00000
  O19 O 0.39802 0.84952 0.01099 1.00000
  O20 O 0.42099 0.67214 0.73428 1.00000
  O21 O 0.45313 0.79594 0.47890 1.00000
  O22 O 0.47893 0.31635 0.24194 1.00000
  O23 O 0.47890 0.45313 0.79594 1.00000
  O24 O 0.48901 0.60198 0.34952 1.00000
  O25 O 0.51099 0.10198 0.15048 1.00000
  O26 O 0.52110 0.95313 0.70406 1.00000
  O27 O 0.52107 0.81635 0.25806 1.00000
  O28 O 0.54687 0.29594 0.02110 1.00000
  O29 O 0.57901 0.17214 0.76572 1.00000
  O30 O 0.60198 0.34952 0.48901 1.00000
  O31 O 0.65048 0.98901 0.89802 1.00000
  O32 O 0.67214 0.73428 0.42099 1.00000
  O33 O 0.68365 0.74194 0.02107 1.00000
  O34 O 0.70406 0.52110 0.95313 1.00000
  O35 O 0.75806 0.97893 0.18365 1.00000
  O36 O 0.73428 0.42099 0.67214 1.00000
  O37 O 0.76572 0.57901 0.17214 1.00000
  O38 O 0.74194 0.02107 0.68365 1.00000
  O39 O 0.79594 0.47890 0.45313 1.00000
  O40 O 0.81635 0.25806 0.52107 1.00000
  O41 O 0.82786 0.26572 0.92099 1.00000
  O42 O 0.84952 0.01099 0.39802 1.00000
  O43 O 0.89802 0.65048 0.98901 1.00000
  O44 O 0.92099 0.82786 0.26572 1.00000
  O45 O 0.95313 0.70406 0.52110 1.00000
  O46 O 0.97893 0.18365 0.75806 1.00000
  O47 O 0.97890 0.04687 0.20406 1.00000
  O48 O 0.98901 0.89802 0.65048 1.00000

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