Dy12In(GeS7)4

Alexandria ALEX

Alex-ID: agm021056889 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Dy12In(GeS7)4

Alex-ID

agm021056889

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

976.62

Å³

Cell a

9.8312

Cell b

11.6514

Cell c

11.4370

α angle

120.59

β angle

115.53

γ angle

89.96

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy12In(GeS7)4

12.00 · 26.7%

1.00 · 2.2%

4.00 · 8.9%

28.00 · 62.2%

Energy & Stability

Energy above hull

0.0359

eV/atom

Formation energy

-1.8889

eV/atom

Corrected total energy

-277.0550

Raw total energy

-258.4781

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0001

DOS at Fermi level

20.9048

Total magnetisation

0.0019

μB

Additional Information

Prototype ID

AB4C12D28_0_spg1

Decomposition

Dy10S19 GeS2 In2S3 Dy2S3

Computed at

2025-01-16 07:53:42

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: agm021056889).

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 agm021056889
data_agm021056889
_cell_length_a     9.83119
_cell_length_b     11.65139
_cell_length_c     11.43703
_cell_angle_alpha  120.58520
_cell_angle_beta   115.52678
_cell_angle_gamma  89.95804
_cell_volume       976.61837
_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
  Dy1 Dy 0.77543 0.95262 0.13970 1.00000
  Dy2 Dy 0.77950 0.42738 0.13141 1.00000
  Dy3 Dy 0.86679 0.18260 0.64780 1.00000
  Dy4 Dy 0.86216 0.70274 0.63491 1.00000
  Dy5 Dy 0.36452 0.99749 0.23032 1.00000
  Dy6 Dy 0.35071 0.46999 0.21608 1.00000
  Dy7 Dy 0.21645 0.06187 0.86987 1.00000
  Dy8 Dy 0.22287 0.54380 0.85931 1.00000
  Dy9 Dy 0.14157 0.79395 0.36313 1.00000
  Dy10 Dy 0.13043 0.30347 0.34920 1.00000
  Dy11 Dy 0.65167 0.01754 0.78327 1.00000
  Dy12 Dy 0.63898 0.50431 0.77844 1.00000
  In1 In 0.00087 0.77449 0.00007 1.00000
  Ge1 Ge 0.33465 0.66505 0.66826 1.00000
  Ge2 Ge 0.33251 0.16287 0.66522 1.00000
  Ge3 Ge 0.67249 0.25487 0.34151 1.00000
  Ge4 Ge 0.65978 0.74510 0.32404 1.00000
  S1 S 0.32931 0.34932 0.65886 1.00000
  S2 S 0.33783 0.85771 0.67448 1.00000
  S3 S 0.66723 0.44040 0.33511 1.00000
  S4 S 0.66548 0.93825 0.33086 1.00000
  S5 S 0.83727 0.18695 0.10166 1.00000
  S6 S 0.84936 0.70633 0.10280 1.00000
  S7 S 0.89831 0.52963 0.74575 1.00000
  S8 S 0.89709 0.00067 0.73391 1.00000
  S9 S 0.26161 0.21875 0.16313 1.00000
  S10 S 0.25560 0.72981 0.15205 1.00000
  S11 S 0.16098 0.84535 0.90112 1.00000
  S12 S 0.15551 0.33804 0.89874 1.00000
  S13 S 0.09950 0.51680 0.25614 1.00000
  S14 S 0.10035 0.02474 0.26050 1.00000
  S15 S 0.73945 0.81476 0.84057 1.00000
  S16 S 0.74515 0.31129 0.84425 1.00000
  S17 S 0.90790 0.21812 0.43422 1.00000
  S18 S 0.89710 0.70595 0.40854 1.00000
  S19 S 0.58789 0.24651 0.49159 1.00000
  S20 S 0.56683 0.73631 0.46843 1.00000
  S21 S 0.51995 0.05746 0.10273 1.00000
  S22 S 0.51730 0.54355 0.09023 1.00000
  S23 S 0.09646 0.54094 0.57777 1.00000
  S24 S 0.09755 0.03507 0.57613 1.00000
  S25 S 0.42421 0.51053 0.52154 1.00000
  S26 S 0.42384 0.00926 0.51988 1.00000
  S27 S 0.48028 0.69942 0.90345 1.00000
  S28 S 0.47927 0.20294 0.90303 1.00000

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