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ZrAsIO2

Alexandria ALEX

Alex-ID: agm002363776 · Space group: P2_1/m (#11)

Basic Information

Formula
ZrAsIO2
Alex-ID
agm002363776
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
222.91
ų
Cell a
5.0398
Å
Cell b
6.9234
Å
Cell c
8.6619
Å
α angle
132.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAsIO2
I
2.00 · 20.0%
As
2.00 · 20.0%
O
4.00 · 40.0%
Zr
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5829
eV/atom
Formation energy
-1.7550
eV/atom
Corrected total energy
-66.8789
eV
Raw total energy
-64.0697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0646
eV
DOS at Fermi level
2.7357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_131_spg11

Decomposition

AsI3 ZrO2 As

Computed at

2019-02-15 10:37:04

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: agm002363776).

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 agm002363776
data_agm002363776
_cell_length_a     5.03981
_cell_length_b     6.92339
_cell_length_c     8.66187
_cell_angle_alpha  132.47876
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       222.90647
_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
  I1 I 0.25000 0.24405 0.53986 1.00000
  I2 I 0.75000 0.75595 0.46014 1.00000
  As1 As 0.25000 0.00855 0.91806 1.00000
  As2 As 0.75000 0.99145 0.08194 1.00000
  O1 O 0.51490 0.70217 0.02054 1.00000
  O2 O 0.98510 0.70217 0.02054 1.00000
  O3 O 0.01490 0.29783 0.97946 1.00000
  O4 O 0.48510 0.29783 0.97946 1.00000
  Zr1 Zr 0.25000 0.63874 0.15908 1.00000
  Zr2 Zr 0.75000 0.36126 0.84092 1.00000
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