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Dy4GePS2

Alexandria ALEX

Alex-ID: agm026010057 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
Dy4GePS2
Alex-ID
agm026010057
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
180.99
ų
Cell a
6.9361
Å
Cell b
6.9361
Å
Cell c
6.9361
Å
α angle
131.93
°
β angle
131.93
°
γ angle
70.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4GePS2
Dy
4.00 · 50.0%
Ge
1.00 · 12.5%
P
1.00 · 12.5%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8629
eV/atom
Corrected total energy
-51.6006
eV
Raw total energy
-50.2737
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

Dy4GePS2

Computed at

2025-01-25 00:05:14

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: agm026010057).

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 agm026010057
data_agm026010057
_cell_length_a     6.93608
_cell_length_b     6.93608
_cell_length_c     6.93608
_cell_angle_alpha  131.93205
_cell_angle_beta   131.93205
_cell_angle_gamma  70.33636
_cell_volume       180.98929
_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 0.24676 0.24676 0.00000 1.00000
  Dy2 Dy 0.75324 0.75324 0.00000 1.00000
  Dy3 Dy 0.00050 0.50050 0.50000 1.00000
  Dy4 Dy 0.49950 0.99950 0.50000 1.00000
  Ge1 Ge 0.75000 0.25000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
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