Tb11Sm3(Si3O13)3

Alexandria ALEX

Alex-ID: agm017705398 · Space group: P6_3 (#173)

Alexandria Database API

Basic Information

Formula

Tb11Sm3(Si3O13)3

Alex-ID

agm017705398

Elements

Sites

124

Space group

P6_3 (#173)

Crystal system

hexagonal

Volume

1,604.88

Å³

Cell a

9.4831

Cell b

9.4831

Cell c

20.6068

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb11Sm3(Si3O13)3

22.00 · 17.7%

6.00 · 4.8%

18.00 · 14.5%

78.00 · 62.9%

Energy & Stability

Energy above hull

0.0185

eV/atom

Formation energy

-3.7336

eV/atom

Corrected total energy

-1,077.5771

Raw total energy

-1,022.7985

Electronic Structure

Indirect band gap

4.5512

Direct band gap

4.5512

DOS at Fermi level

0.0000

Total magnetisation

0.0003

μB

Additional Information

Prototype ID

A3B9C11D39_0_spg173

Decomposition

Tb2Si2O7 Sm2Si2O7 Tb2SiO5

Computed at

2025-03-01 19:48:12

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: agm017705398).

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 agm017705398
data_agm017705398
_cell_length_a     9.48313
_cell_length_b     9.48313
_cell_length_c     20.60678
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1604.88410
_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
  Tb1 Tb 0.24041 0.23394 0.91816 1.00000
  Tb2 Tb 0.76606 0.00648 0.91816 1.00000
  Tb3 Tb 0.99352 0.75959 0.91816 1.00000
  Tb4 Tb 0.75959 0.76606 0.41816 1.00000
  Tb5 Tb 0.23394 0.99352 0.41816 1.00000
  Tb6 Tb 0.00648 0.24041 0.41816 1.00000
  Tb7 Tb 0.76398 0.76739 0.08227 1.00000
  Tb8 Tb 0.23261 0.99659 0.08227 1.00000
  Tb9 Tb 0.00341 0.23602 0.08227 1.00000
  Tb10 Tb 0.23602 0.23261 0.58227 1.00000
  Tb11 Tb 0.76739 0.00341 0.58227 1.00000
  Tb12 Tb 0.99659 0.76398 0.58227 1.00000
  Tb13 Tb 0.66667 0.33333 0.15789 1.00000
  Tb14 Tb 0.33333 0.66667 0.65789 1.00000
  Tb15 Tb 0.33333 0.66667 0.82951 1.00000
  Tb16 Tb 0.66667 0.33333 0.32951 1.00000
  Tb17 Tb 0.23431 0.23340 0.25003 1.00000
  Tb18 Tb 0.76660 0.00091 0.25003 1.00000
  Tb19 Tb 0.99909 0.76569 0.25003 1.00000
  Tb20 Tb 0.76569 0.76660 0.75003 1.00000
  Tb21 Tb 0.23340 0.99909 0.75003 1.00000
  Tb22 Tb 0.00091 0.23431 0.75003 1.00000
  Sm1 Sm 0.66667 0.33333 0.84419 1.00000
  Sm2 Sm 0.33333 0.66667 0.34419 1.00000
  Sm3 Sm 0.33333 0.66667 0.16857 1.00000
  Sm4 Sm 0.66667 0.33333 0.66857 1.00000
  Sm5 Sm 0.66667 0.33333 0.49984 1.00000
  Sm6 Sm 0.33333 0.66667 0.99984 1.00000
  Si1 Si 0.40111 0.37356 0.74967 1.00000
  Si2 Si 0.62644 0.02756 0.74967 1.00000
  Si3 Si 0.97244 0.59889 0.74967 1.00000
  Si4 Si 0.59889 0.62644 0.24967 1.00000
  Si5 Si 0.37356 0.97244 0.24967 1.00000
  Si6 Si 0.02756 0.40111 0.24967 1.00000
  Si7 Si 0.39859 0.37004 0.08414 1.00000
  Si8 Si 0.62996 0.02854 0.08414 1.00000
  Si9 Si 0.97146 0.60141 0.08414 1.00000
  Si10 Si 0.60141 0.62996 0.58414 1.00000
  Si11 Si 0.37004 0.97146 0.58414 1.00000
  Si12 Si 0.02854 0.39859 0.58414 1.00000
  Si13 Si 0.60470 0.63413 0.91439 1.00000
  Si14 Si 0.36587 0.97056 0.91439 1.00000
  Si15 Si 0.02944 0.39530 0.91439 1.00000
  Si16 Si 0.39530 0.36587 0.41439 1.00000
  Si17 Si 0.63413 0.02944 0.41439 1.00000
  Si18 Si 0.97056 0.60470 0.41439 1.00000
  O1 O 0.46091 0.16635 0.91166 1.00000
  O2 O 0.83365 0.29457 0.91166 1.00000
  O3 O 0.70543 0.53909 0.91166 1.00000
  O4 O 0.53909 0.83365 0.41166 1.00000
  O5 O 0.16635 0.70543 0.41166 1.00000
  O6 O 0.29457 0.46091 0.41166 1.00000
  O7 O 0.51214 0.82871 0.08372 1.00000
  O8 O 0.17129 0.68343 0.08372 1.00000
  O9 O 0.31657 0.48786 0.08372 1.00000
  O10 O 0.48786 0.17129 0.58372 1.00000
  O11 O 0.82871 0.31657 0.58372 1.00000
  O12 O 0.68343 0.51214 0.58372 1.00000
  O13 O 0.24460 0.89417 0.85071 1.00000
  O14 O 0.10583 0.35043 0.85071 1.00000
  O15 O 0.64957 0.75540 0.85071 1.00000
  O16 O 0.75540 0.10583 0.35071 1.00000
  O17 O 0.89417 0.64957 0.35071 1.00000
  O18 O 0.35043 0.24460 0.35071 1.00000
  O19 O 0.75080 0.09229 0.14881 1.00000
  O20 O 0.90771 0.65851 0.14881 1.00000
  O21 O 0.34149 0.24920 0.14881 1.00000
  O22 O 0.24920 0.90771 0.64881 1.00000
  O23 O 0.09229 0.34149 0.64881 1.00000
  O24 O 0.65851 0.75080 0.64881 1.00000
  O25 O 0.16769 0.66924 0.74752 1.00000
  O26 O 0.33076 0.49845 0.74752 1.00000
  O27 O 0.50155 0.83231 0.74752 1.00000
  O28 O 0.83231 0.33076 0.24752 1.00000
  O29 O 0.66924 0.50155 0.24752 1.00000
  O30 O 0.49845 0.16769 0.24752 1.00000
  O31 O 0.24739 0.90108 0.97868 1.00000
  O32 O 0.09892 0.34632 0.97868 1.00000
  O33 O 0.65368 0.75261 0.97868 1.00000
  O34 O 0.75261 0.09892 0.47868 1.00000
  O35 O 0.90108 0.65368 0.47868 1.00000
  O36 O 0.34632 0.24739 0.47868 1.00000
  O37 O 0.76062 0.07462 0.02449 1.00000
  O38 O 0.92538 0.68600 0.02449 1.00000
  O39 O 0.31400 0.23938 0.02449 1.00000
  O40 O 0.23938 0.92538 0.52449 1.00000
  O41 O 0.07462 0.31400 0.52449 1.00000
  O42 O 0.68600 0.76062 0.52449 1.00000
  O43 O 0.32636 0.24570 0.81069 1.00000
  O44 O 0.75430 0.08066 0.81069 1.00000
  O45 O 0.91934 0.67364 0.81069 1.00000
  O46 O 0.67364 0.75430 0.31069 1.00000
  O47 O 0.24570 0.91934 0.31069 1.00000
  O48 O 0.08066 0.32636 0.31069 1.00000
  O49 O 0.64968 0.74782 0.18611 1.00000
  O50 O 0.25218 0.90186 0.18611 1.00000
  O51 O 0.09814 0.35032 0.18611 1.00000
  O52 O 0.35032 0.25218 0.68611 1.00000
  O53 O 0.74782 0.09814 0.68611 1.00000
  O54 O 0.90186 0.64968 0.68611 1.00000
  O55 O 0.00000 0.00000 0.74786 1.00000
  O56 O 0.00000 0.00000 0.24786 1.00000
  O57 O 0.52814 0.12972 0.75438 1.00000
  O58 O 0.87028 0.39842 0.75438 1.00000
  O59 O 0.60158 0.47186 0.75438 1.00000
  O60 O 0.47186 0.87028 0.25438 1.00000
  O61 O 0.12972 0.60158 0.25438 1.00000
  O62 O 0.39842 0.52814 0.25438 1.00000
  O63 O 0.88495 0.40430 0.08890 1.00000
  O64 O 0.59570 0.48065 0.08890 1.00000
  O65 O 0.51935 0.11505 0.08890 1.00000
  O66 O 0.11505 0.59570 0.58890 1.00000
  O67 O 0.40430 0.51935 0.58890 1.00000
  O68 O 0.48065 0.88495 0.58890 1.00000
  O69 O 0.12269 0.59640 0.91441 1.00000
  O70 O 0.40360 0.52629 0.91441 1.00000
  O71 O 0.47371 0.87731 0.91441 1.00000
  O72 O 0.87731 0.40360 0.41441 1.00000
  O73 O 0.59640 0.47371 0.41441 1.00000
  O74 O 0.52629 0.12269 0.41441 1.00000
  O75 O 0.00000 0.00000 0.91644 1.00000
  O76 O 0.00000 0.00000 0.41644 1.00000
  O77 O 0.00000 0.00000 0.08974 1.00000
  O78 O 0.00000 0.00000 0.58974 1.00000

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