La9Tm3Si8(S8I)4

Alexandria ALEX

Alex-ID: agm010658159 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

La9Tm3Si8(S8I)4

Alex-ID

agm010658159

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,372.48

Å³

Cell a

9.0312

Cell b

13.2518

Cell c

13.4355

α angle

64.48

β angle

80.81

γ angle

71.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

La9Tm3Si8(S8I)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0208

eV/atom

Formation energy

-1.8749

eV/atom

Corrected total energy

-344.4192

Raw total energy

-323.1884

Electronic Structure

Indirect band gap

2.4460

Direct band gap

2.4643

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

TmSI La3Si2S8I SiS2 Tm2S3

Computed at

2025-02-03 06:51:49

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: agm010658159).

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 agm010658159
data_agm010658159
_cell_length_a     9.03115
_cell_length_b     13.25181
_cell_length_c     13.43552
_cell_angle_alpha  64.48398
_cell_angle_beta   80.80908
_cell_angle_gamma  71.09748
_cell_volume       1372.47968
_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
  La1 La 0.60882 0.99841 0.31950 1.00000
  La2 La 0.73185 0.87098 0.94784 1.00000
  La3 La 0.23307 0.37276 0.44800 1.00000
  La4 La 0.88949 0.49862 0.18329 1.00000
  La5 La 0.39854 0.99834 0.68072 1.00000
  La6 La 0.66789 0.32835 0.91925 1.00000
  La7 La 0.17909 0.82832 0.42267 1.00000
  La8 La 0.32240 0.67392 0.07581 1.00000
  La9 La 0.82899 0.17189 0.57849 1.00000
  Tm1 Tm 0.28640 0.12984 0.05337 1.00000
  Tm2 Tm 0.79412 0.62735 0.56011 1.00000
  Tm3 Tm 0.08912 0.48189 0.83404 1.00000
  Si1 Si 0.70589 0.61408 0.91432 1.00000
  Si2 Si 0.20984 0.11529 0.41183 1.00000
  Si3 Si 0.00460 0.67282 0.29858 1.00000
  Si4 Si 0.49746 0.17602 0.79620 1.00000
  Si5 Si 0.28502 0.38683 0.07804 1.00000
  Si6 Si 0.80376 0.88016 0.58718 1.00000
  Si7 Si 0.99521 0.32739 0.70696 1.00000
  Si8 Si 0.48920 0.83149 0.20165 1.00000
  S1 S 0.76368 0.54397 0.79270 1.00000
  S2 S 0.25430 0.05001 0.28760 1.00000
  S3 S 0.38182 0.30643 0.85687 1.00000
  S4 S 0.89683 0.79763 0.36632 1.00000
  S5 S 0.23884 0.45494 0.20069 1.00000
  S6 S 0.74584 0.95399 0.70619 1.00000
  S7 S 0.59919 0.69761 0.14347 1.00000
  S8 S 0.10558 0.19680 0.64544 1.00000
  S9 S 0.91599 0.64181 0.93682 1.00000
  S10 S 0.41572 0.14864 0.43513 1.00000
  S11 S 0.90393 0.53271 0.39035 1.00000
  S12 S 0.39877 0.03474 0.88575 1.00000
  S13 S 0.08510 0.34151 0.06189 1.00000
  S14 S 0.60330 0.83921 0.56644 1.00000
  S15 S 0.09602 0.47034 0.62766 1.00000
  S16 S 0.58998 0.97353 0.11376 1.00000
  S17 S 0.64803 0.48185 0.06044 1.00000
  S18 S 0.16498 0.97944 0.56070 1.00000
  S19 S 0.24656 0.61913 0.33238 1.00000
  S20 S 0.73712 0.12315 0.83628 1.00000
  S21 S 0.32291 0.52133 0.92619 1.00000
  S22 S 0.84777 0.01710 0.43917 1.00000
  S23 S 0.75863 0.39388 0.65804 1.00000
  S24 S 0.25123 0.89693 0.15595 1.00000
  S25 S 0.51983 0.77003 0.87658 1.00000
  S26 S 0.02242 0.27035 0.37927 1.00000
  S27 S 0.97718 0.72716 0.12793 1.00000
  S28 S 0.48258 0.22731 0.62467 1.00000
  S29 S 0.47244 0.23119 0.11721 1.00000
  S30 S 0.99078 0.72342 0.62863 1.00000
  S31 S 0.01722 0.26963 0.87915 1.00000
  S32 S 0.52108 0.77498 0.37180 1.00000
  I1 I 0.61845 0.38133 0.36582 1.00000
  I2 I 0.11365 0.88460 0.86611 1.00000
  I3 I 0.39902 0.61995 0.62444 1.00000
  I4 I 0.87247 0.11859 0.13430 1.00000

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