Navigation

HEAS Data Platform · Materials Science Database

Sr2ThZnS5

Alexandria ALEX

Alex-ID: agm005158912 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2ThZnS5
Alex-ID
agm005158912
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
453.35
ų
Cell a
4.0985
Å
Cell b
9.1391
Å
Cell c
12.4195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2ThZnS5
Sr
4.00 · 22.2%
Th
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-2.1251
eV/atom
Corrected total energy
-103.6861
eV
Raw total energy
-97.0515
eV

Electronic Structure

Indirect band gap
1.7813
eV
Direct band gap
1.8221
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

SrTh2S5 SrS ZnS

Computed at

2023-01-19 13:53:07.019302

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: agm005158912).

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 agm005158912
data_agm005158912
_cell_length_a     4.09852
_cell_length_b     9.13912
_cell_length_c     12.41948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.95755
_cell_volume       453.34905
_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 0.88325 0.76650 0.82396 1.00000
  Sr2 Sr 0.10454 0.20908 0.68122 1.00000
  Sr3 Sr 0.11675 0.23350 0.32396 1.00000
  Sr4 Sr 0.89546 0.79092 0.18122 1.00000
  Th1 Th 0.79471 0.58942 0.52011 1.00000
  Th2 Th 0.20529 0.41058 0.02011 1.00000
  Zn1 Zn 0.55232 0.10465 0.93955 1.00000
  Zn2 Zn 0.44768 0.89535 0.43955 1.00000
  S1 S 0.35801 0.71602 0.00651 1.00000
  S2 S 0.68786 0.37572 0.86847 1.00000
  S3 S 0.49869 0.99739 0.77331 1.00000
  S4 S 0.29183 0.58365 0.67178 1.00000
  S5 S 0.95203 0.90406 0.53906 1.00000
  S6 S 0.64199 0.28398 0.50651 1.00000
  S7 S 0.31214 0.62428 0.36847 1.00000
  S8 S 0.50131 0.00261 0.27331 1.00000
  S9 S 0.70817 0.41635 0.17178 1.00000
  S10 S 0.04797 0.09594 0.03906 1.00000
Get direct link