Rb13Ti2(Sn3P5)2

Alexandria ALEX

Alex-ID: agm009684159 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb13Ti2(Sn3P5)2

Alex-ID

agm009684159

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,092.17

Å³

Cell a

9.6399

Cell b

9.3891

Cell c

13.1834

α angle

81.56

β angle

85.19

γ angle

67.79

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb13Ti2(Sn3P5)2

13.00 · 41.9%

2.00 · 6.5%

6.00 · 19.4%

10.00 · 32.3%

Energy & Stability

Energy above hull

0.0675

eV/atom

Formation energy

-0.3903

eV/atom

Corrected total energy

-118.5820

Raw total energy

-118.5820

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0187

DOS at Fermi level

6.4639

Total magnetisation

1.0807

μB

Additional Information

Prototype ID

A2B6C10D13_0_spg2

Decomposition

RbSn Rb5P4 Rb2P3 TiP

Computed at

2024-07-13 06:13:36.111315

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: agm009684159).

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 agm009684159
data_agm009684159
_cell_length_a     9.63993
_cell_length_b     9.38906
_cell_length_c     13.18337
_cell_angle_alpha  81.56012
_cell_angle_beta   85.19409
_cell_angle_gamma  67.78523
_cell_volume       1092.17064
_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 0.11351 0.49406 0.63981 1.00000
  Rb2 Rb 0.88649 0.50594 0.36019 1.00000
  Rb3 Rb 0.41171 0.15819 0.12050 1.00000
  Rb4 Rb 0.58829 0.84181 0.87950 1.00000
  Rb5 Rb 0.21512 0.93483 0.58463 1.00000
  Rb6 Rb 0.78488 0.06517 0.41537 1.00000
  Rb7 Rb 0.34008 0.24287 0.39033 1.00000
  Rb8 Rb 0.65992 0.75713 0.60967 1.00000
  Rb9 Rb 0.50000 0.50000 0.00000 1.00000
  Rb10 Rb 0.09959 0.63896 0.90691 1.00000
  Rb11 Rb 0.90041 0.36104 0.09309 1.00000
  Rb12 Rb 0.11974 0.12276 0.86473 1.00000
  Rb13 Rb 0.88026 0.87724 0.13527 1.00000
  Ti1 Ti 0.27578 0.63631 0.22795 1.00000
  Ti2 Ti 0.72422 0.36369 0.77205 1.00000
  Sn1 Sn 0.13839 0.00071 0.26925 1.00000
  Sn2 Sn 0.86161 0.99929 0.73075 1.00000
  Sn3 Sn 0.53467 0.34635 0.58399 1.00000
  Sn4 Sn 0.46533 0.65365 0.41601 1.00000
  Sn5 Sn 0.43173 0.26004 0.82922 1.00000
  Sn6 Sn 0.56827 0.73996 0.17078 1.00000
  P1 P 0.46165 0.52423 0.73705 1.00000
  P2 P 0.53835 0.47577 0.26295 1.00000
  P3 P 0.27919 0.86195 0.10914 1.00000
  P4 P 0.72081 0.13805 0.89086 1.00000
  P5 P 0.83155 0.26158 0.61199 1.00000
  P6 P 0.16845 0.73842 0.38801 1.00000
  P7 P 0.41937 0.12936 0.67199 1.00000
  P8 P 0.58063 0.87064 0.32801 1.00000
  P9 P 0.15216 0.50217 0.16498 1.00000
  P10 P 0.84784 0.49783 0.83502 1.00000

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