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Dy6AsP2S3

Alexandria ALEX

Alex-ID: agm044345203 · Space group: C2/m (#12)

Basic Information

Formula
Dy6AsP2S3
Alex-ID
agm044345203
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.75
ų
Cell a
6.8999
Å
Cell b
6.8999
Å
Cell c
6.8821
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6AsP2S3
Dy
6.00 · 50.0%
As
1.00 · 8.3%
P
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-2.0099
eV/atom
Corrected total energy
-79.5925
eV
Raw total energy
-77.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

Dy2PS Dy3PS2 Dy3As2S

Computed at

2025-02-21 23:24:15

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: agm044345203).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044345203
data_agm044345203
_cell_length_a     6.89986
_cell_length_b     6.89986
_cell_length_c     6.88210
_cell_angle_alpha  80.33460
_cell_angle_beta   99.66540
_cell_angle_gamma  60.14853
_cell_volume       267.74794
_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 0.42179 0.91793 0.74477 1.00000
  Dy2 Dy 0.25823 0.74177 0.25475 1.00000
  Dy3 Dy 0.57821 0.08207 0.25523 1.00000
  Dy4 Dy 0.08207 0.57821 0.74477 1.00000
  Dy5 Dy 0.74177 0.25823 0.74525 1.00000
  Dy6 Dy 0.91793 0.42179 0.25523 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  P1 P 0.33313 0.33313 0.50000 1.00000
  P2 P 0.66687 0.66687 0.50000 1.00000
  S1 S 0.16536 0.16536 0.00000 1.00000
  S2 S 0.83464 0.83464 0.00000 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
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