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Ac2Zr2S2O5

Alexandria ALEX

Alex-ID: agm015969484 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ac2Zr2S2O5
Alex-ID
agm015969484
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.91
ų
Cell a
12.6948
Å
Cell b
12.6948
Å
Cell c
12.6948
Å
α angle
161.22
°
β angle
161.22
°
γ angle
26.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zr2S2O5
Ac
2.00 · 18.2%
Zr
2.00 · 18.2%
S
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5027
eV/atom
Corrected total energy
-96.8892
eV
Raw total energy
-92.0509
eV

Electronic Structure

Indirect band gap
2.4319
eV
Direct band gap
2.4319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C2D5_6_spg139

Decomposition

Ac2SO2 ZrO2 Ac2S3

Computed at

2024-12-09 07:01:28

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: agm015969484).

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 agm015969484
data_agm015969484
_cell_length_a     12.69477
_cell_length_b     12.69477
_cell_length_c     12.69477
_cell_angle_alpha  161.22241
_cell_angle_beta   161.22241
_cell_angle_gamma  26.67716
_cell_volume       211.90503
_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
  Ac1 Ac 0.33000 0.33000 0.00000 1.00000
  Ac2 Ac 0.67000 0.67000 0.00000 1.00000
  Zr1 Zr 0.07986 0.07986 0.00000 1.00000
  Zr2 Zr 0.92014 0.92014 0.00000 1.00000
  S1 S 0.20309 0.20309 0.00000 1.00000
  S2 S 0.79691 0.79691 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10110 0.60110 0.50000 1.00000
  O3 O 0.39890 0.89890 0.50000 1.00000
  O4 O 0.60110 0.10110 0.50000 1.00000
  O5 O 0.89890 0.39890 0.50000 1.00000
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