RbBaP(H4O3)4

Alexandria ALEX

Alex-ID: agm006329263 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula

RbBaP(H4O3)4

Alex-ID

agm006329263

Elements

Sites

Space group

Amm2 (#38)

Crystal system

orthorhombic

Volume

317.70

Å³

Cell a

6.9886

Cell b

6.9886

Cell c

7.3105

α angle

90.00

β angle

90.00

γ angle

117.15

Composition

Element Composition (atomic fraction)

Composition Info

Formula

RbBaP(H4O3)4

1.00 · 3.2%

16.00 · 51.6%

12.00 · 38.7%

Energy & Stability

Energy above hull

0.0312

eV/atom

Formation energy

-1.7235

eV/atom

Corrected total energy

-173.0617

Raw total energy

-164.6342

Electronic Structure

Indirect band gap

4.4380

Direct band gap

4.5766

DOS at Fermi level

0.0000

Total magnetisation

0.1300

μB

Additional Information

Prototype ID

ABCD12E16_2_spg38

Decomposition

RbBaPO4 H2O

Computed at

2024-08-26 03:36:37.333120

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: agm006329263).

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 agm006329263
data_agm006329263
_cell_length_a     6.98860
_cell_length_b     6.98860
_cell_length_c     7.31052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  117.15332
_cell_volume       317.69828
_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 0.31692 0.68308 0.00000 1.00000
  Ba1 Ba 0.98964 0.01036 0.00000 1.00000
  P1 P 0.63087 0.36913 0.50000 1.00000
  H1 H 0.66538 0.01341 0.68635 1.00000
  H2 H 0.98659 0.33462 0.31365 1.00000
  H3 H 0.98659 0.33462 0.68635 1.00000
  H4 H 0.66538 0.01341 0.31365 1.00000
  H5 H 0.52489 0.20476 0.88970 1.00000
  H6 H 0.79524 0.47511 0.11030 1.00000
  H7 H 0.79524 0.47511 0.88970 1.00000
  H8 H 0.52489 0.20476 0.11030 1.00000
  H9 H 0.22522 0.99365 0.63214 1.00000
  H10 H 0.00635 0.77478 0.36786 1.00000
  H11 H 0.00635 0.77478 0.63214 1.00000
  H12 H 0.22522 0.99365 0.36786 1.00000
  H13 H 0.67344 0.78728 0.64615 1.00000
  H14 H 0.21272 0.32656 0.35385 1.00000
  H15 H 0.21272 0.32656 0.64615 1.00000
  H16 H 0.67344 0.78728 0.35385 1.00000
  O1 O 0.37857 0.26320 0.50000 1.00000
  O2 O 0.73680 0.62143 0.50000 1.00000
  O3 O 0.70628 0.29372 0.67634 1.00000
  O4 O 0.70628 0.29372 0.32366 1.00000
  O5 O 0.43340 0.15091 0.00000 1.00000
  O6 O 0.84909 0.56660 0.00000 1.00000
  O7 O 0.66296 0.88295 0.74243 1.00000
  O8 O 0.11705 0.33704 0.25757 1.00000
  O9 O 0.11705 0.33704 0.74243 1.00000
  O10 O 0.66296 0.88295 0.25757 1.00000
  O11 O 0.13380 0.86620 0.70652 1.00000
  O12 O 0.13380 0.86620 0.29348 1.00000

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