Dy3CrS20

Alexandria ALEX

Alex-ID: agm008244197 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Dy3CrS20

Alex-ID

agm008244197

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

645.01

Å³

Cell a

4.0018

Cell b

7.8723

Cell c

21.0770

α angle

87.32

β angle

91.02

γ angle

76.63

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy3CrS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

Energy & Stability

Energy above hull

0.1018

eV/atom

Formation energy

-1.1088

eV/atom

Corrected total energy

-132.5949

Raw total energy

-119.3257

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0049

DOS at Fermi level

8.0321

Total magnetisation

2.1799

μB

Additional Information

Prototype ID

AB3C20_2_spg5

Decomposition

Dy10S19 DyS9 CrS2

Computed at

2024-05-28 00:03:38.597712

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: agm008244197).

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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008244197
data_agm008244197
_cell_length_a     4.00178
_cell_length_b     7.87230
_cell_length_c     21.07703
_cell_angle_alpha  87.31833
_cell_angle_beta   91.01844
_cell_angle_gamma  76.63028
_cell_volume       645.01179
_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 0.35378 0.38919 0.49151 1.00000
  Dy2 Dy 0.84709 0.68405 0.76036 1.00000
  Dy3 Dy 0.26455 0.63093 0.22643 1.00000
  Cr1 Cr 0.31414 0.36936 0.01479 1.00000
  S1 S 0.22840 0.12792 0.96318 1.00000
  S2 S 0.93228 0.20532 0.43588 1.00000
  S3 S 0.26835 0.87334 0.81275 1.00000
  S4 S 0.66003 0.86364 0.24850 1.00000
  S5 S 0.66334 0.08826 0.01640 1.00000
  S6 S 0.95840 0.17035 0.53480 1.00000
  S7 S 0.25297 0.89540 0.71303 1.00000
  S8 S 0.68465 0.78436 0.15467 1.00000
  S9 S 0.51818 0.40837 0.77382 1.00000
  S10 S 0.89172 0.36969 0.25531 1.00000
  S11 S 0.73476 0.54199 0.01208 1.00000
  S12 S 0.71973 0.66288 0.48991 1.00000
  S13 S 0.43796 0.55141 0.92864 1.00000
  S14 S 0.63476 0.71946 0.39395 1.00000
  S15 S 0.78510 0.41460 0.85679 1.00000
  S16 S 0.32554 0.56991 0.36333 1.00000
  S17 S 0.28095 0.39832 0.12258 1.00000
  S18 S 0.87274 0.60399 0.63274 1.00000
  S19 S 0.33231 0.43923 0.62396 1.00000
  S20 S 0.03828 0.23802 0.17463 1.00000

Get direct link