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CsDyGeS4

Alexandria ALEX

Alex-ID: agm005048784 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsDyGeS4
Alex-ID
agm005048784
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
401.03
ų
Cell a
6.5076
Å
Cell b
6.8226
Å
Cell c
9.5112
Å
α angle
90.00
°
β angle
108.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsDyGeS4
Cs
2.00 · 14.3%
Dy
2.00 · 14.3%
Ge
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-1.6451
eV/atom
Corrected total energy
-76.2056
eV
Raw total energy
-70.8979
eV

Electronic Structure

Indirect band gap
2.1467
eV
Direct band gap
2.1467
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_561_spg11

Decomposition

CsDyGeS4

Computed at

2022-07-16 14:20:36.346733

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: agm005048784).

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 agm005048784
data_agm005048784
_cell_length_a     6.50764
_cell_length_b     6.82258
_cell_length_c     9.51121
_cell_angle_alpha  90.00000
_cell_angle_beta   108.25545
_cell_angle_gamma  90.00000
_cell_volume       401.03311
_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
  Cs1 Cs 0.73750 0.75000 0.93871 1.00000
  Cs2 Cs 0.26250 0.25000 0.06129 1.00000
  Dy1 Dy 0.77827 0.75000 0.45369 1.00000
  Dy2 Dy 0.22173 0.25000 0.54631 1.00000
  Ge1 Ge 0.22700 0.75000 0.34186 1.00000
  Ge2 Ge 0.77300 0.25000 0.65814 1.00000
  S1 S 0.00582 0.50203 0.69103 1.00000
  S2 S 0.99418 0.00203 0.30897 1.00000
  S3 S 0.99418 0.49797 0.30897 1.00000
  S4 S 0.00582 0.99797 0.69103 1.00000
  S5 S 0.42690 0.75000 0.19273 1.00000
  S6 S 0.57310 0.25000 0.80727 1.00000
  S7 S 0.44377 0.75000 0.57269 1.00000
  S8 S 0.55623 0.25000 0.42731 1.00000
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