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RbCaSiHO4

Alexandria ALEX

Alex-ID: agm006337647 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
RbCaSiHO4
Alex-ID
agm006337647
Elements
5
Sites
16
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
235.73
ų
Cell a
7.8374
Å
Cell b
5.5278
Å
Cell c
6.0823
Å
α angle
63.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCaSiHO4
Rb
2.00 · 12.5%
Ca
2.00 · 12.5%
Si
2.00 · 12.5%
H
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0285
eV/atom
Formation energy
-2.7567
eV/atom
Corrected total energy
-107.0379
eV
Raw total energy
-101.4196
eV

Electronic Structure

Indirect band gap
4.1525
eV
Direct band gap
4.1525
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE4_5_spg4

Decomposition

RbH3O2 Rb2SiO3 Ca2SiO4 Rb2Ca2(SiO3)3

Computed at

2024-05-14 02:40:32.841984

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: agm006337647).

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 agm006337647
data_agm006337647
_cell_length_a     7.83744
_cell_length_b     5.52778
_cell_length_c     6.08229
_cell_angle_alpha  63.45410
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.72719
_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 0.20061 0.26377 0.38321 1.00000
  Rb2 Rb 0.70061 0.73623 0.61679 1.00000
  Ca1 Ca 0.44641 0.93663 0.09288 1.00000
  Ca2 Ca 0.94641 0.06337 0.90712 1.00000
  Si1 Si 0.25923 0.58832 0.74748 1.00000
  Si2 Si 0.75923 0.41168 0.25252 1.00000
  H1 H 0.99757 0.56188 0.91440 1.00000
  H2 H 0.49757 0.43812 0.08560 1.00000
  O1 O 0.31260 0.72613 0.45795 1.00000
  O2 O 0.81260 0.27387 0.54205 1.00000
  O3 O 0.23247 0.25702 0.86684 1.00000
  O4 O 0.73247 0.74298 0.13316 1.00000
  O5 O 0.39689 0.66164 0.91324 1.00000
  O6 O 0.89689 0.33836 0.08676 1.00000
  O7 O 0.07121 0.72347 0.78421 1.00000
  O8 O 0.57121 0.27653 0.21579 1.00000
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