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Sr2YGeS5

Alexandria ALEX

Alex-ID: agm005149244 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2YGeS5
Alex-ID
agm005149244
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
447.73
ų
Cell a
4.2001
Å
Cell b
9.0283
Å
Cell c
12.1402
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2YGeS5
Sr
4.00 · 22.2%
Y
2.00 · 11.1%
Ge
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-1.9702
eV/atom
Corrected total energy
-105.6576
eV
Raw total energy
-99.0230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Sr2GeS4 Sr(YS2)2 Ge

Computed at

2023-01-19 13:53:00.079413

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: agm005149244).

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 agm005149244
data_agm005149244
_cell_length_a     4.20012
_cell_length_b     9.02831
_cell_length_c     12.14018
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.45067
_cell_volume       447.72790
_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
  Sr1 Sr 0.87537 0.75074 0.82571 1.00000
  Sr2 Sr 0.11672 0.23344 0.68253 1.00000
  Sr3 Sr 0.12463 0.24926 0.32571 1.00000
  Sr4 Sr 0.88328 0.76656 0.18253 1.00000
  Y1 Y 0.79269 0.58538 0.52641 1.00000
  Y2 Y 0.20731 0.41462 0.02641 1.00000
  Ge1 Ge 0.55335 0.10670 0.94082 1.00000
  Ge2 Ge 0.44665 0.89330 0.44082 1.00000
  S1 S 0.35653 0.71305 0.00643 1.00000
  S2 S 0.68134 0.36268 0.87213 1.00000
  S3 S 0.49839 0.99678 0.77152 1.00000
  S4 S 0.29452 0.58905 0.67214 1.00000
  S5 S 0.95673 0.91346 0.52628 1.00000
  S6 S 0.64347 0.28695 0.50643 1.00000
  S7 S 0.31866 0.63732 0.37213 1.00000
  S8 S 0.50161 0.00322 0.27152 1.00000
  S9 S 0.70548 0.41095 0.17214 1.00000
  S10 S 0.04327 0.08654 0.02628 1.00000
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