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Yb2Zr2S2O5

Alexandria ALEX

Alex-ID: agm002298412 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Yb2Zr2S2O5
Alex-ID
agm002298412
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
189.92
ų
Cell a
3.9868
Å
Cell b
3.9868
Å
Cell c
12.2771
Å
α angle
99.36
°
β angle
99.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb2Zr2S2O5
S
2.00 · 18.2%
Yb
2.00 · 18.2%
O
5.00 · 45.5%
Zr
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-3.1451
eV/atom
Corrected total energy
-87.7901
eV
Raw total energy
-82.9518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
3.2591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_6_spg139

Decomposition

YbS2 YbZrO3 ZrO2

Computed at

2018-10-25 15:45:02

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: agm002298412).

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 agm002298412
data_agm002298412
_cell_length_a     3.98684
_cell_length_b     3.98684
_cell_length_c     12.27705
_cell_angle_alpha  99.35501
_cell_angle_beta   99.35501
_cell_angle_gamma  89.99955
_cell_volume       189.91616
_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
  S1 S 0.22799 0.22799 0.45591 1.00000
  S2 S 0.77201 0.77201 0.54409 1.00000
  Yb1 Yb 0.33824 0.33824 0.67656 1.00000
  Yb2 Yb 0.66176 0.66176 0.32344 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10901 0.60901 0.21809 1.00000
  O3 O 0.39099 0.89099 0.78191 1.00000
  O4 O 0.60901 0.10901 0.21809 1.00000
  O5 O 0.89099 0.39099 0.78191 1.00000
  Zr1 Zr 0.08274 0.08274 0.16558 1.00000
  Zr2 Zr 0.91726 0.91726 0.83442 1.00000
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