RbPuGa(PO5)2

Alexandria ALEX

Alex-ID: agm010865101 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

RbPuGa(PO5)2

Alex-ID

agm010865101

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

518.41

Å³

Cell a

7.8048

Cell b

8.4917

Cell c

9.0398

α angle

112.82

β angle

110.05

γ angle

84.12

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbPuGa(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

-2.7847

eV/atom

Corrected total energy

-240.9976

Raw total energy

-226.9518

Electronic Structure

Indirect band gap

0.1770

Direct band gap

0.1817

DOS at Fermi level

11.3134

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

ABCD2E10_1_spg2

Decomposition

RbPuGa(PO5)2

Computed at

2025-01-26 20:35:22

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: agm010865101).

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 agm010865101
data_agm010865101
_cell_length_a     7.80476
_cell_length_b     8.49172
_cell_length_c     9.03984
_cell_angle_alpha  112.82303
_cell_angle_beta   110.05447
_cell_angle_gamma  84.11699
_cell_volume       518.41095
_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 0.33556 0.30741 0.47779 1.00000
  Rb2 Rb 0.66444 0.69259 0.52221 1.00000
  Pu1 Pu 0.78551 0.07375 0.33353 1.00000
  Pu2 Pu 0.21449 0.92625 0.66647 1.00000
  Ga1 Ga 0.75681 0.42127 0.99339 1.00000
  Ga2 Ga 0.24319 0.57873 0.00661 1.00000
  P1 P 0.94842 0.32549 0.71387 1.00000
  P2 P 0.05158 0.67451 0.28613 1.00000
  P3 P 0.47072 0.26188 0.06149 1.00000
  P4 P 0.52928 0.73812 0.93851 1.00000
  O1 O 0.36776 0.00941 0.60364 1.00000
  O2 O 0.54527 0.22673 0.22643 1.00000
  O3 O 0.31455 0.13389 0.92926 1.00000
  O4 O 0.89377 0.53818 0.21810 1.00000
  O5 O 0.05597 0.84054 0.72145 1.00000
  O6 O 0.21581 0.64423 0.42387 1.00000
  O7 O 0.98363 0.85215 0.37820 1.00000
  O8 O 0.40339 0.44985 0.11478 1.00000
  O9 O 0.90750 0.32021 0.86806 1.00000
  O10 O 0.78419 0.35577 0.57613 1.00000
  O11 O 0.68545 0.86611 0.07074 1.00000
  O12 O 0.01637 0.14785 0.62180 1.00000
  O13 O 0.94403 0.15946 0.27855 1.00000
  O14 O 0.45473 0.77327 0.77357 1.00000
  O15 O 0.09250 0.67979 0.13194 1.00000
  O16 O 0.62329 0.25002 0.98299 1.00000
  O17 O 0.37671 0.74998 0.01701 1.00000
  O18 O 0.10623 0.46182 0.78190 1.00000
  O19 O 0.59661 0.55015 0.88522 1.00000
  O20 O 0.63224 0.99059 0.39636 1.00000

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