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RbAlP3HO10

Alexandria ALEX

Alex-ID: agm006330130 · Space group: P2/c (#13)

Alexandria Database API

Basic Information

Formula
RbAlP3HO10
Alex-ID
agm006330130
Elements
5
Sites
32
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
454.24
ų
Cell a
8.8001
Å
Cell b
4.9990
Å
Cell c
11.8115
Å
α angle
90.00
°
β angle
119.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAlP3HO10
Rb
2.00 · 6.3%
Al
2.00 · 6.3%
P
6.00 · 18.8%
H
2.00 · 6.3%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7409
eV/atom
Corrected total energy
-235.2368
eV
Raw total energy
-221.1910
eV

Electronic Structure

Indirect band gap
5.3278
eV
Direct band gap
5.3278
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E10_10_spg13

Decomposition

RbAlP3HO10

Computed at

2024-12-19 03:24:12

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: agm006330130).

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 agm006330130
data_agm006330130
_cell_length_a     8.80007
_cell_length_b     4.99903
_cell_length_c     11.81152
_cell_angle_alpha  90.00000
_cell_angle_beta   119.04949
_cell_angle_gamma  90.00000
_cell_volume       454.24300
_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 0.50000 0.49803 0.25000 1.00000
  Rb2 Rb 0.50000 0.50197 0.75000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  P1 P 0.77203 0.00424 0.49957 1.00000
  P2 P 0.22797 0.99576 0.50043 1.00000
  P3 P 0.22797 0.00424 0.00043 1.00000
  P4 P 0.77203 0.99576 0.99957 1.00000
  P5 P 0.00000 0.73468 0.25000 1.00000
  P6 P 0.00000 0.26532 0.75000 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.00000 0.00000 1.00000
  O1 O 0.84732 0.20445 0.44332 1.00000
  O2 O 0.15268 0.79555 0.55668 1.00000
  O3 O 0.15268 0.20445 0.05668 1.00000
  O4 O 0.84732 0.79555 0.94332 1.00000
  O5 O 0.81307 0.71344 0.48864 1.00000
  O6 O 0.18693 0.28656 0.51136 1.00000
  O7 O 0.18693 0.71344 0.01136 1.00000
  O8 O 0.81307 0.28656 0.98864 1.00000
  O9 O 0.92759 0.58016 0.32252 1.00000
  O10 O 0.07241 0.41984 0.67748 1.00000
  O11 O 0.07241 0.58016 0.17748 1.00000
  O12 O 0.92759 0.41984 0.82252 1.00000
  O13 O 0.84975 0.93218 0.15375 1.00000
  O14 O 0.15025 0.06782 0.84625 1.00000
  O15 O 0.15025 0.93218 0.34625 1.00000
  O16 O 0.84975 0.06782 0.65375 1.00000
  O17 O 0.57432 0.04499 0.43917 1.00000
  O18 O 0.42568 0.95501 0.56083 1.00000
  O19 O 0.42568 0.04499 0.06083 1.00000
  O20 O 0.57432 0.95501 0.93917 1.00000
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