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ZrSiO4

Alexandria ALEX

Alex-ID: agm005257299 · Space group: I4_1/amd (#141)

Basic Information

Formula
ZrSiO4
Alex-ID
agm005257299
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
135.85
ų
Cell a
5.6225
Å
Cell b
5.6225
Å
Cell c
5.6225
Å
α angle
106.77
°
β angle
106.77
°
γ angle
115.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrSiO4
Si
2.00 · 16.7%
O
8.00 · 66.7%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5616
eV/atom
Corrected total energy
-110.3466
eV
Raw total energy
-104.7283
eV

Electronic Structure

Indirect band gap
4.4919
eV
Direct band gap
4.6459
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

ZrSiO4

Computed at

2022-11-30 11:33:03

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: agm005257299).

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 agm005257299
data_agm005257299
_cell_length_a     5.62247
_cell_length_b     5.62247
_cell_length_c     5.62247
_cell_angle_alpha  106.76805
_cell_angle_beta   106.76805
_cell_angle_gamma  115.02441
_cell_volume       135.85001
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  O1 O 0.82008 0.63689 0.81681 1.00000
  O2 O 0.25328 0.57008 0.68319 1.00000
  O3 O 0.88689 0.57008 0.31681 1.00000
  O4 O 0.82008 0.00328 0.18319 1.00000
  O5 O 0.99672 0.17992 0.81681 1.00000
  O6 O 0.42992 0.11311 0.68319 1.00000
  O7 O 0.42992 0.74672 0.31681 1.00000
  O8 O 0.36311 0.17992 0.18319 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.75000 0.25000 0.50000 1.00000
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