Rb2Tm4Sn2S11

Alexandria ALEX

Alex-ID: agm009268024 · Space group: P4/ncc (#130)

Alexandria Database API

Basic Information

Formula

Rb2Tm4Sn2S11

Alex-ID

agm009268024

Elements

Sites

Space group

P4/ncc (#130)

Crystal system

tetragonal

Volume

2,101.73

Å³

Cell a

8.6435

Cell b

8.6435

Cell c

28.1320

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Tm4Sn2S11

8.00 · 10.5%

16.00 · 21.1%

8.00 · 10.5%

44.00 · 57.9%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.8574

eV/atom

Corrected total energy

-434.0782

Raw total energy

-404.8860

Electronic Structure

Indirect band gap

1.6883

Direct band gap

1.6883

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C4D11_7_spg130

Decomposition

Rb2Tm4Sn2S11

Computed at

2024-12-09 20:05:37

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: agm009268024).

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 agm009268024
data_agm009268024
_cell_length_a     8.64348
_cell_length_b     8.64348
_cell_length_c     28.13200
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2101.73446
_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 0.00000 0.62715 1.00000
  Rb2 Rb 0.50000 0.00000 0.80101 1.00000
  Rb3 Rb 0.00000 0.50000 0.69899 1.00000
  Rb4 Rb 0.50000 0.00000 0.12715 1.00000
  Rb5 Rb 0.50000 0.00000 0.30101 1.00000
  Rb6 Rb 0.00000 0.50000 0.87285 1.00000
  Rb7 Rb 0.00000 0.50000 0.19899 1.00000
  Rb8 Rb 0.00000 0.50000 0.37285 1.00000
  Tm1 Tm 0.39397 0.69979 0.44667 1.00000
  Tm2 Tm 0.10603 0.80021 0.55333 1.00000
  Tm3 Tm 0.30021 0.39397 0.55333 1.00000
  Tm4 Tm 0.19979 0.89397 0.94667 1.00000
  Tm5 Tm 0.80021 0.10603 0.94667 1.00000
  Tm6 Tm 0.10603 0.19979 0.05333 1.00000
  Tm7 Tm 0.69979 0.39397 0.05333 1.00000
  Tm8 Tm 0.19979 0.10603 0.44667 1.00000
  Tm9 Tm 0.89397 0.19979 0.55333 1.00000
  Tm10 Tm 0.39397 0.30021 0.94667 1.00000
  Tm11 Tm 0.80021 0.89397 0.44667 1.00000
  Tm12 Tm 0.30021 0.60603 0.05333 1.00000
  Tm13 Tm 0.89397 0.80021 0.05333 1.00000
  Tm14 Tm 0.60603 0.30021 0.44667 1.00000
  Tm15 Tm 0.60603 0.69979 0.94667 1.00000
  Tm16 Tm 0.69979 0.60603 0.55333 1.00000
  Sn1 Sn 0.50000 0.50000 0.68967 1.00000
  Sn2 Sn 0.00000 0.00000 0.81033 1.00000
  Sn3 Sn 0.00000 0.00000 0.18967 1.00000
  Sn4 Sn 0.50000 0.50000 0.31033 1.00000
  Sn5 Sn 0.00000 0.00000 0.68967 1.00000
  Sn6 Sn 0.50000 0.50000 0.81033 1.00000
  Sn7 Sn 0.50000 0.50000 0.18967 1.00000
  Sn8 Sn 0.00000 0.00000 0.31033 1.00000
  S1 S 0.68798 0.39384 0.95521 1.00000
  S2 S 0.81202 0.10616 0.04479 1.00000
  S3 S 0.68798 0.60616 0.45521 1.00000
  S4 S 0.67817 0.65772 0.64608 1.00000
  S5 S 0.10616 0.81202 0.45521 1.00000
  S6 S 0.60616 0.68798 0.04479 1.00000
  S7 S 0.67817 0.34228 0.14608 1.00000
  S8 S 0.31202 0.39384 0.45521 1.00000
  S9 S 0.35263 0.35263 0.25000 1.00000
  S10 S 0.31202 0.60616 0.95521 1.00000
  S11 S 0.39384 0.68798 0.54479 1.00000
  S12 S 0.89384 0.18798 0.45521 1.00000
  S13 S 0.14737 0.14737 0.75000 1.00000
  S14 S 0.35263 0.64737 0.75000 1.00000
  S15 S 0.34228 0.32183 0.85392 1.00000
  S16 S 0.15772 0.17817 0.14608 1.00000
  S17 S 0.50000 0.00000 0.94412 1.00000
  S18 S 0.89384 0.81202 0.95521 1.00000
  S19 S 0.85263 0.85263 0.75000 1.00000
  S20 S 0.65772 0.32183 0.35392 1.00000
  S21 S 0.34228 0.67817 0.35392 1.00000
  S22 S 0.84228 0.82183 0.14608 1.00000
  S23 S 0.81202 0.89384 0.54479 1.00000
  S24 S 0.50000 0.00000 0.44412 1.00000
  S25 S 0.17817 0.84228 0.85392 1.00000
  S26 S 0.32183 0.34228 0.64608 1.00000
  S27 S 0.00000 0.50000 0.55588 1.00000
  S28 S 0.17817 0.15772 0.35392 1.00000
  S29 S 0.82183 0.15772 0.85392 1.00000
  S30 S 0.84228 0.17817 0.64608 1.00000
  S31 S 0.85263 0.14737 0.25000 1.00000
  S32 S 0.10616 0.18798 0.95521 1.00000
  S33 S 0.14737 0.85263 0.25000 1.00000
  S34 S 0.39384 0.31202 0.04479 1.00000
  S35 S 0.82183 0.84228 0.35392 1.00000
  S36 S 0.00000 0.50000 0.05588 1.00000
  S37 S 0.32183 0.65772 0.14608 1.00000
  S38 S 0.18798 0.89384 0.04479 1.00000
  S39 S 0.15772 0.82183 0.64608 1.00000
  S40 S 0.60616 0.31202 0.54479 1.00000
  S41 S 0.64737 0.64737 0.25000 1.00000
  S42 S 0.65772 0.67817 0.85392 1.00000
  S43 S 0.64737 0.35263 0.75000 1.00000
  S44 S 0.18798 0.10616 0.54479 1.00000

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