Nd3Dy9Si8(S8Cl)4

Alexandria ALEX

Alex-ID: agm010674012 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd3Dy9Si8(S8Cl)4

Alex-ID

agm010674012

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,287.45

Å³

Cell a

8.4476

Cell b

13.6303

Cell c

13.5405

α angle

114.44

β angle

106.24

γ angle

99.83

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Dy9Si8(S8Cl)4

3.00 · 5.4%

9.00 · 16.1%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0345

eV/atom

Formation energy

-1.8979

eV/atom

Corrected total energy

-342.5090

Raw total energy

-321.2783

Electronic Structure

Indirect band gap

2.7773

Direct band gap

2.8064

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

DySCl Nd4(SiS4)3 SiS2 Dy2S3

Computed at

2025-03-09 08:25:18

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: agm010674012).

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 agm010674012
data_agm010674012
_cell_length_a     8.44758
_cell_length_b     13.63029
_cell_length_c     13.54048
_cell_angle_alpha  114.44417
_cell_angle_beta   106.23832
_cell_angle_gamma  99.83192
_cell_volume       1287.44736
_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
  Nd1 Nd 0.54444 0.92949 0.79634 1.00000
  Nd2 Nd 0.05004 0.43078 0.79935 1.00000
  Nd3 Nd 0.56776 0.18839 0.69878 1.00000
  Dy1 Dy 0.09621 0.67537 0.69710 1.00000
  Dy2 Dy 0.46043 0.07394 0.20807 1.00000
  Dy3 Dy 0.95191 0.56810 0.19980 1.00000
  Dy4 Dy 0.40301 0.82639 0.30424 1.00000
  Dy5 Dy 0.92070 0.31859 0.29812 1.00000
  Dy6 Dy 0.06216 0.06914 0.75186 1.00000
  Dy7 Dy 0.58473 0.57442 0.75518 1.00000
  Dy8 Dy 0.92159 0.92863 0.24694 1.00000
  Dy9 Dy 0.43264 0.42848 0.24485 1.00000
  Si1 Si 0.74829 0.07603 0.45988 1.00000
  Si2 Si 0.26261 0.57444 0.45560 1.00000
  Si3 Si 0.02934 0.70346 0.04006 1.00000
  Si4 Si 0.52268 0.19677 0.03856 1.00000
  Si5 Si 0.23150 0.91860 0.53773 1.00000
  Si6 Si 0.75645 0.42685 0.53873 1.00000
  Si7 Si 0.97313 0.30300 0.96462 1.00000
  Si8 Si 0.47447 0.79907 0.96304 1.00000
  S1 S 0.88172 0.18042 0.64737 1.00000
  S2 S 0.39376 0.67806 0.64446 1.00000
  S3 S 0.42590 0.13052 0.85154 1.00000
  S4 S 0.94683 0.63874 0.85341 1.00000
  S5 S 0.09791 0.81309 0.34993 1.00000
  S6 S 0.62023 0.31996 0.35183 1.00000
  S7 S 0.55682 0.86783 0.14975 1.00000
  S8 S 0.06584 0.37003 0.15115 1.00000
  S9 S 0.48064 0.06762 0.41410 1.00000
  S10 S 0.99358 0.55951 0.40914 1.00000
  S11 S 0.19287 0.61937 0.09871 1.00000
  S12 S 0.68653 0.11147 0.09450 1.00000
  S13 S 0.50054 0.93678 0.57954 1.00000
  S14 S 0.02356 0.43623 0.58335 1.00000
  S15 S 0.81485 0.39349 0.91426 1.00000
  S16 S 0.30512 0.87920 0.90318 1.00000
  S17 S 0.76688 0.91078 0.41204 1.00000
  S18 S 0.28824 0.41139 0.41073 1.00000
  S19 S 0.80437 0.67752 0.07806 1.00000
  S20 S 0.30509 0.17689 0.08511 1.00000
  S21 S 0.19521 0.07902 0.58028 1.00000
  S22 S 0.73307 0.59087 0.58627 1.00000
  S23 S 0.19680 0.31958 0.92349 1.00000
  S24 S 0.70021 0.82226 0.92511 1.00000
  S25 S 0.83986 0.13088 0.35485 1.00000
  S26 S 0.35650 0.63370 0.35422 1.00000
  S27 S 0.16428 0.88142 0.14433 1.00000
  S28 S 0.66719 0.37256 0.13816 1.00000
  S29 S 0.14574 0.86340 0.64436 1.00000
  S30 S 0.66271 0.37394 0.64402 1.00000
  S31 S 0.82962 0.12752 0.86051 1.00000
  S32 S 0.34342 0.62048 0.85821 1.00000
  Cl1 Cl 0.65803 0.61219 0.25738 1.00000
  Cl2 Cl 0.13576 0.11800 0.25923 1.00000
  Cl3 Cl 0.37897 0.37929 0.74790 1.00000
  Cl4 Cl 0.84727 0.88604 0.74066 1.00000

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