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Sr2UZnS5

Alexandria ALEX

Alex-ID: agm005158909 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2UZnS5
Alex-ID
agm005158909
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
436.70
ų
Cell a
4.0195
Å
Cell b
8.9796
Å
Cell c
12.4142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2UZnS5
Sr
4.00 · 22.2%
U
2.00 · 11.1%
Zn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
-1.9464
eV/atom
Corrected total energy
-108.2003
eV
Raw total energy
-101.5657
eV

Electronic Structure

Indirect band gap
0.0081
eV
Direct band gap
0.0081
eV
DOS at Fermi level
7.8574
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Sr5(US4)3 U2S3 SrS ZnS

Computed at

2023-01-19 13:53:40.970756

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: agm005158909).

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 agm005158909
data_agm005158909
_cell_length_a     4.01945
_cell_length_b     8.97961
_cell_length_c     12.41423
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.93292
_cell_volume       436.70193
_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 0.87836 0.75672 0.81974 1.00000
  Sr2 Sr 0.10837 0.21674 0.68430 1.00000
  Sr3 Sr 0.12164 0.24328 0.31974 1.00000
  Sr4 Sr 0.89163 0.78326 0.18430 1.00000
  U1 U 0.79417 0.58835 0.51935 1.00000
  U2 U 0.20583 0.41165 0.01935 1.00000
  Zn1 Zn 0.55564 0.11129 0.93989 1.00000
  Zn2 Zn 0.44436 0.88871 0.43989 1.00000
  S1 S 0.35634 0.71268 0.00599 1.00000
  S2 S 0.69171 0.38342 0.87128 1.00000
  S3 S 0.49908 0.99817 0.77518 1.00000
  S4 S 0.28982 0.57965 0.66568 1.00000
  S5 S 0.94761 0.89523 0.54257 1.00000
  S6 S 0.64366 0.28732 0.50599 1.00000
  S7 S 0.30829 0.61658 0.37128 1.00000
  S8 S 0.50092 0.00183 0.27518 1.00000
  S9 S 0.71018 0.42035 0.16568 1.00000
  S10 S 0.05239 0.10477 0.04257 1.00000
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