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Sr2HoSnS5

Alexandria ALEX

Alex-ID: agm005155408 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2HoSnS5
Alex-ID
agm005155408
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
454.88
ų
Cell a
4.1460
Å
Cell b
8.8844
Å
Cell c
12.6997
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HoSnS5
Sr
4.00 · 22.2%
Ho
2.00 · 11.1%
Sn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0803
eV/atom
Formation energy
-1.9508
eV/atom
Corrected total energy
-100.3091
eV
Raw total energy
-93.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Sr2SnS4 SrSnS2 Sr(HoS2)2

Computed at

2023-01-19 13:53:01.935383

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: agm005155408).

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 agm005155408
data_agm005155408
_cell_length_a     4.14604
_cell_length_b     8.88440
_cell_length_c     12.69967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49336
_cell_volume       454.88099
_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 0.86136 0.72271 0.80456 1.00000
  Sr2 Sr 0.10945 0.21891 0.68040 1.00000
  Sr3 Sr 0.13864 0.27729 0.30456 1.00000
  Sr4 Sr 0.89055 0.78109 0.18040 1.00000
  Ho1 Ho 0.78526 0.57052 0.51843 1.00000
  Ho2 Ho 0.21474 0.42948 0.01843 1.00000
  Sn1 Sn 0.53460 0.06920 0.95271 1.00000
  Sn2 Sn 0.46540 0.93080 0.45271 1.00000
  S1 S 0.36804 0.73608 0.99749 1.00000
  S2 S 0.68380 0.36761 0.87699 1.00000
  S3 S 0.49156 0.98311 0.76338 1.00000
  S4 S 0.28098 0.56196 0.66088 1.00000
  S5 S 0.94436 0.88873 0.56912 1.00000
  S6 S 0.63196 0.26392 0.49749 1.00000
  S7 S 0.31620 0.63239 0.37699 1.00000
  S8 S 0.50844 0.01689 0.26338 1.00000
  S9 S 0.71902 0.43804 0.16088 1.00000
  S10 S 0.05564 0.11127 0.06912 1.00000
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