Dy9In(GeS7)3

Alexandria ALEX

Alex-ID: agm021000429 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula

Dy9In(GeS7)3

Alex-ID

agm021000429

Elements

Sites

Space group

R3 (#146)

Crystal system

trigonal

Volume

1,473.90

Å³

Cell a

11.4569

Cell b

11.4569

Cell c

11.4569

α angle

96.35

β angle

96.35

γ angle

96.35

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy9In(GeS7)3

18.00 · 26.5%

2.00 · 2.9%

6.00 · 8.8%

42.00 · 61.8%

Energy & Stability

Energy above hull

0.0189

eV/atom

Formation energy

-1.9023

eV/atom

Corrected total energy

-418.8202

Raw total energy

-390.9548

Electronic Structure

Indirect band gap

2.1649

Direct band gap

2.2168

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9D21_0_spg146

Decomposition

GeS2 In2S3 Dy2S3

Computed at

2025-03-09 08:41:43

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: agm021000429).

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 agm021000429
data_agm021000429
_cell_length_a     11.45689
_cell_length_b     11.45689
_cell_length_c     11.45689
_cell_angle_alpha  96.35096
_cell_angle_beta   96.35096
_cell_angle_gamma  96.35096
_cell_volume       1473.90046
_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 0.66659 0.88731 0.03211 1.00000
  Dy2 Dy 0.98395 0.21330 0.34967 1.00000
  Dy3 Dy 0.33708 0.55167 0.68158 1.00000
  Dy4 Dy 0.55167 0.68158 0.33708 1.00000
  Dy5 Dy 0.88731 0.03211 0.66659 1.00000
  Dy6 Dy 0.21330 0.34967 0.98395 1.00000
  Dy7 Dy 0.34967 0.98395 0.21330 1.00000
  Dy8 Dy 0.68158 0.33708 0.55167 1.00000
  Dy9 Dy 0.03211 0.66659 0.88731 1.00000
  Dy10 Dy 0.55775 0.33057 0.19321 1.00000
  Dy11 Dy 0.88019 0.65571 0.51356 1.00000
  Dy12 Dy 0.20975 0.99667 0.86498 1.00000
  Dy13 Dy 0.65571 0.51356 0.88019 1.00000
  Dy14 Dy 0.99667 0.86498 0.20975 1.00000
  Dy15 Dy 0.33057 0.19321 0.55775 1.00000
  Dy16 Dy 0.86498 0.20975 0.99667 1.00000
  Dy17 Dy 0.19321 0.55775 0.33057 1.00000
  Dy18 Dy 0.51356 0.88019 0.65571 1.00000
  In1 In 0.75751 0.75751 0.75751 1.00000
  In2 In 0.25728 0.25728 0.25728 1.00000
  Ge1 Ge 0.04852 0.38633 0.71250 1.00000
  Ge2 Ge 0.38633 0.71250 0.04852 1.00000
  Ge3 Ge 0.71250 0.04852 0.38633 1.00000
  Ge4 Ge 0.55109 0.21237 0.88354 1.00000
  Ge5 Ge 0.88354 0.55109 0.21237 1.00000
  Ge6 Ge 0.21237 0.88354 0.55109 1.00000
  S1 S 0.48979 0.38690 0.65083 1.00000
  S2 S 0.82019 0.71519 0.97078 1.00000
  S3 S 0.15490 0.05725 0.31506 1.00000
  S4 S 0.71519 0.97078 0.82019 1.00000
  S5 S 0.05725 0.31506 0.15490 1.00000
  S6 S 0.38690 0.65083 0.48979 1.00000
  S7 S 0.31506 0.15490 0.05725 1.00000
  S8 S 0.65083 0.48979 0.38690 1.00000
  S9 S 0.97078 0.82019 0.71519 1.00000
  S10 S 0.02916 0.13234 0.86894 1.00000
  S11 S 0.35262 0.45337 0.19804 1.00000
  S12 S 0.69361 0.79600 0.53756 1.00000
  S13 S 0.79600 0.53756 0.69361 1.00000
  S14 S 0.13234 0.86894 0.02916 1.00000
  S15 S 0.45337 0.19804 0.35262 1.00000
  S16 S 0.19804 0.35262 0.45337 1.00000
  S17 S 0.53756 0.69361 0.79600 1.00000
  S18 S 0.86894 0.02916 0.13234 1.00000
  S19 S 0.26194 0.58757 0.91929 1.00000
  S20 S 0.58757 0.91929 0.26194 1.00000
  S21 S 0.91929 0.26194 0.58757 1.00000
  S22 S 0.42007 0.08727 0.76119 1.00000
  S23 S 0.76119 0.42007 0.08727 1.00000
  S24 S 0.08727 0.76119 0.42007 1.00000
  S25 S 0.08832 0.56642 0.65720 1.00000
  S26 S 0.42158 0.89511 0.99633 1.00000
  S27 S 0.74335 0.23072 0.33082 1.00000
  S28 S 0.23072 0.33082 0.74335 1.00000
  S29 S 0.56642 0.65720 0.08832 1.00000
  S30 S 0.89511 0.99633 0.42158 1.00000
  S31 S 0.99633 0.42158 0.89511 1.00000
  S32 S 0.33082 0.74335 0.23072 1.00000
  S33 S 0.65720 0.08832 0.56642 1.00000
  S34 S 0.62656 0.14086 0.04600 1.00000
  S35 S 0.95804 0.47583 0.37388 1.00000
  S36 S 0.28244 0.81008 0.71501 1.00000
  S37 S 0.47583 0.37388 0.95804 1.00000
  S38 S 0.81008 0.71501 0.28244 1.00000
  S39 S 0.14086 0.04600 0.62656 1.00000
  S40 S 0.71501 0.28244 0.81008 1.00000
  S41 S 0.04600 0.62656 0.14086 1.00000
  S42 S 0.37388 0.95804 0.47583 1.00000

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