Rb3LiSiO4

Alexandria ALEX

Alex-ID: agm018315552 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Rb3LiSiO4

Alex-ID

agm018315552

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

1,300.13

Å³

Cell a

10.1439

Cell b

12.0119

Cell c

12.4587

α angle

58.92

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb3LiSiO4

24.00 · 33.3%

8.00 · 11.1%

32.00 · 44.4%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.3904

eV/atom

Corrected total energy

-412.6857

Raw total energy

-390.2124

Electronic Structure

Indirect band gap

3.3403

Direct band gap

3.3403

DOS at Fermi level

0.0000

Total magnetisation

-0.0067

μB

Additional Information

Prototype ID

ABC3D4_31_spg14

Decomposition

Rb3LiSiO4

Computed at

2024-09-26 18:46:39.932350

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: agm018315552).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm018315552
data_agm018315552
_cell_length_a     10.14391
_cell_length_b     12.01191
_cell_length_c     12.45871
_cell_angle_alpha  58.91898
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1300.12917
_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 0.08258 0.85199 0.03551 1.00000
  Rb2 Rb 0.92780 0.34582 0.59917 1.00000
  Rb3 Rb 0.42780 0.65418 0.90083 1.00000
  Rb4 Rb 0.22947 0.32367 0.01962 1.00000
  Rb5 Rb 0.72947 0.67633 0.48038 1.00000
  Rb6 Rb 0.91271 0.34530 0.11329 1.00000
  Rb7 Rb 0.74209 0.82704 0.65452 1.00000
  Rb8 Rb 0.24209 0.17296 0.84548 1.00000
  Rb9 Rb 0.08729 0.65470 0.88671 1.00000
  Rb10 Rb 0.92163 0.16912 0.43368 1.00000
  Rb11 Rb 0.58729 0.34530 0.61329 1.00000
  Rb12 Rb 0.41271 0.65470 0.38671 1.00000
  Rb13 Rb 0.57837 0.16912 0.93368 1.00000
  Rb14 Rb 0.58258 0.14801 0.46449 1.00000
  Rb15 Rb 0.41742 0.85199 0.53551 1.00000
  Rb16 Rb 0.07220 0.65418 0.40083 1.00000
  Rb17 Rb 0.27053 0.32367 0.51962 1.00000
  Rb18 Rb 0.25791 0.17296 0.34548 1.00000
  Rb19 Rb 0.75791 0.82704 0.15452 1.00000
  Rb20 Rb 0.91742 0.14801 0.96449 1.00000
  Rb21 Rb 0.42163 0.83088 0.06632 1.00000
  Rb22 Rb 0.57220 0.34582 0.09917 1.00000
  Rb23 Rb 0.77053 0.67633 0.98038 1.00000
  Rb24 Rb 0.07837 0.83088 0.56632 1.00000
  Li1 Li 0.14070 0.98975 0.73028 1.00000
  Li2 Li 0.87603 0.49036 0.27706 1.00000
  Li3 Li 0.62397 0.49036 0.77706 1.00000
  Li4 Li 0.35930 0.98975 0.23028 1.00000
  Li5 Li 0.64070 0.01025 0.76972 1.00000
  Li6 Li 0.85930 0.01025 0.26972 1.00000
  Li7 Li 0.37603 0.50964 0.22294 1.00000
  Li8 Li 0.12397 0.50964 0.72294 1.00000
  Si1 Si 0.12389 0.51403 0.21999 1.00000
  Si2 Si 0.60694 0.01663 0.26089 1.00000
  Si3 Si 0.39306 0.98337 0.73911 1.00000
  Si4 Si 0.62389 0.48597 0.28001 1.00000
  Si5 Si 0.89306 0.01663 0.76089 1.00000
  Si6 Si 0.37611 0.51403 0.71999 1.00000
  Si7 Si 0.10694 0.98337 0.23911 1.00000
  Si8 Si 0.87611 0.48597 0.78001 1.00000
  O1 O 0.94853 0.59130 0.64317 1.00000
  O2 O 0.71386 0.11123 0.14828 1.00000
  O3 O 0.48063 0.09945 0.27057 1.00000
  O4 O 0.03514 0.08870 0.27127 1.00000
  O5 O 0.21386 0.88877 0.35172 1.00000
  O6 O 0.96486 0.91130 0.72873 1.00000
  O7 O 0.71882 0.55825 0.33549 1.00000
  O8 O 0.53514 0.91130 0.22873 1.00000
  O9 O 0.05147 0.40870 0.35683 1.00000
  O10 O 0.49709 0.40672 0.37344 1.00000
  O11 O 0.22737 0.61143 0.23813 1.00000
  O12 O 0.55147 0.59130 0.14317 1.00000
  O13 O 0.19741 0.05593 0.10869 1.00000
  O14 O 0.77263 0.38857 0.76187 1.00000
  O15 O 0.72737 0.38857 0.26187 1.00000
  O16 O 0.46486 0.08870 0.77127 1.00000
  O17 O 0.69741 0.94407 0.39131 1.00000
  O18 O 0.98063 0.90055 0.22943 1.00000
  O19 O 0.21882 0.44175 0.16451 1.00000
  O20 O 0.28118 0.44175 0.66451 1.00000
  O21 O 0.80259 0.94407 0.89131 1.00000
  O22 O 0.78614 0.11123 0.64828 1.00000
  O23 O 0.28614 0.88877 0.85172 1.00000
  O24 O 0.01937 0.09945 0.77057 1.00000
  O25 O 0.50291 0.59328 0.62656 1.00000
  O26 O 0.00291 0.40672 0.87344 1.00000
  O27 O 0.51937 0.90055 0.72943 1.00000
  O28 O 0.78118 0.55825 0.83549 1.00000
  O29 O 0.44853 0.40870 0.85683 1.00000
  O30 O 0.99709 0.59328 0.12656 1.00000
  O31 O 0.27263 0.61143 0.73813 1.00000
  O32 O 0.30259 0.05593 0.60869 1.00000

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