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Rb2CaSiO4

Alexandria ALEX

Alex-ID: agm004767752 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Rb2CaSiO4
Alex-ID
agm004767752
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
377.96
ų
Cell a
5.5049
Å
Cell b
6.5528
Å
Cell c
11.8693
Å
α angle
84.41
°
β angle
76.59
°
γ angle
65.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2CaSiO4
Rb
4.00 · 25.0%
Ca
2.00 · 12.5%
Si
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2497
eV/atom
Formation energy
-2.5619
eV/atom
Corrected total energy
-99.3762
eV
Raw total energy
-93.7579
eV

Electronic Structure

Indirect band gap
2.4652
eV
Direct band gap
2.4652
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_489_spg70

Decomposition

Ca2SiO4 Rb6Si2O7 CaO

Computed at

2022-07-19 03:01:42.352288

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: agm004767752).

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 agm004767752
data_agm004767752
_cell_length_a     5.50494
_cell_length_b     6.55281
_cell_length_c     11.86925
_cell_angle_alpha  84.41008
_cell_angle_beta   76.59110
_cell_angle_gamma  65.16265
_cell_volume       377.96232
_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 0.18394 1.00000 0.63212 1.00000
  Rb2 Rb 0.81606 0.00000 0.36788 1.00000
  Rb3 Rb 0.56606 0.50000 0.86788 1.00000
  Rb4 Rb 0.93394 0.50000 0.13212 1.00000
  Ca1 Ca 0.75000 0.50000 0.50000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25000 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36211 0.83378 0.07761 1.00000
  O2 O 0.27351 0.16622 0.92239 1.00000
  O3 O 0.80411 0.83378 0.92239 1.00000
  O4 O 0.56027 0.16622 0.07761 1.00000
  O5 O 0.38789 0.66622 0.42239 1.00000
  O6 O 0.47649 0.33378 0.57761 1.00000
  O7 O 0.94589 0.66622 0.57761 1.00000
  O8 O 0.18973 0.33378 0.42239 1.00000
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