Tb12Sn(GeSe7)4

Alexandria ALEX

Alex-ID: agm021093229 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Tb12Sn(GeSe7)4

Alex-ID

agm021093229

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,140.64

Å³

Cell a

10.3333

Cell b

12.0203

Cell c

12.0447

α angle

96.09

β angle

115.40

γ angle

115.42

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb12Sn(GeSe7)4

12.00 · 26.7%

1.00 · 2.2%

4.00 · 8.9%

28.00 · 62.2%

Energy & Stability

Energy above hull

0.0284

eV/atom

Formation energy

-1.3234

eV/atom

Corrected total energy

-235.3513

Raw total energy

-235.3513

Electronic Structure

Indirect band gap

0.8444

Direct band gap

0.8625

DOS at Fermi level

-0.2195

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C12D28_0_spg1

Decomposition

Tb8Se15 GeSe2 SnSe Tb2Se3

Computed at

2025-02-07 04:52:37

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: agm021093229).

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 agm021093229
data_agm021093229
_cell_length_a     10.33327
_cell_length_b     12.02025
_cell_length_c     12.04466
_cell_angle_alpha  96.09335
_cell_angle_beta   115.40424
_cell_angle_gamma  115.42208
_cell_volume       1140.64165
_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 0.59389 0.81398 0.96003 1.00000
  Tb2 Tb 0.07077 0.28933 0.42213 1.00000
  Tb3 Tb 0.39317 0.52967 0.17743 1.00000
  Tb4 Tb 0.93166 0.07410 0.70519 1.00000
  Tb5 Tb 0.13913 0.77132 0.00255 1.00000
  Tb6 Tb 0.59948 0.25024 0.46173 1.00000
  Tb7 Tb 0.40982 0.19703 0.06385 1.00000
  Tb8 Tb 0.90200 0.68279 0.53507 1.00000
  Tb9 Tb 0.57384 0.42352 0.79063 1.00000
  Tb10 Tb 0.09236 0.95886 0.30802 1.00000
  Tb11 Tb 0.88602 0.23527 0.02157 1.00000
  Tb12 Tb 0.35569 0.71911 0.50308 1.00000
  Sn1 Sn 0.78670 0.78527 0.78546 1.00000
  Ge1 Ge 0.32878 0.99358 0.66300 1.00000
  Ge2 Ge 0.82776 0.49619 0.16015 1.00000
  Ge3 Ge 0.58543 0.91169 0.25465 1.00000
  Ge4 Ge 0.07952 0.42221 0.74301 1.00000
  Se1 Se 0.02094 0.69358 0.34771 1.00000
  Se2 Se 0.52149 0.18089 0.86067 1.00000
  Se3 Se 0.77357 0.10645 0.44254 1.00000
  Se4 Se 0.27531 0.61041 0.93979 1.00000
  Se5 Se 0.92249 0.08239 0.18644 1.00000
  Se6 Se 0.46871 0.61041 0.71697 1.00000
  Se7 Se 0.68597 0.79006 0.54095 1.00000
  Se8 Se 0.15854 0.26520 0.99704 1.00000
  Se9 Se 0.31647 0.05426 0.21604 1.00000
  Se10 Se 0.84126 0.59008 0.73520 1.00000
  Se11 Se 0.10989 0.94938 0.84658 1.00000
  Se12 Se 0.59305 0.44076 0.33652 1.00000
  Se13 Se 0.36205 0.26001 0.51752 1.00000
  Se14 Se 0.87069 0.76614 0.03022 1.00000
  Se15 Se 0.71149 0.97605 0.81705 1.00000
  Se16 Se 0.21217 0.46718 0.31331 1.00000
  Se17 Se 0.69337 0.77835 0.22167 1.00000
  Se18 Se 0.19555 0.29755 0.70093 1.00000
  Se19 Se 0.34050 0.74854 0.24758 1.00000
  Se20 Se 0.82625 0.26871 0.73288 1.00000
  Se21 Se 0.47465 0.95526 0.05395 1.00000
  Se22 Se 0.96660 0.45283 0.53683 1.00000
  Se23 Se 0.05324 0.96138 0.53801 1.00000
  Se24 Se 0.55059 0.45829 0.02782 1.00000
  Se25 Se 0.41564 0.98499 0.50860 1.00000
  Se26 Se 0.91411 0.48785 0.00479 1.00000
  Se27 Se 0.26965 0.78907 0.69868 1.00000
  Se28 Se 0.77471 0.29478 0.20118 1.00000

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