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YAsIO2

Alexandria ALEX

Alex-ID: agm002363775 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
YAsIO2
Alex-ID
agm002363775
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
256.57
ų
Cell a
5.6335
Å
Cell b
7.2148
Å
Cell c
8.2009
Å
α angle
129.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YAsIO2
I
2.00 · 20.0%
Y
2.00 · 20.0%
As
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2734
eV/atom
Formation energy
-2.0603
eV/atom
Corrected total energy
-65.7614
eV
Raw total energy
-62.9523
eV

Electronic Structure

Indirect band gap
0.4468
eV
Direct band gap
0.5160
eV
DOS at Fermi level
-0.0961
Total magnetisation
2.0013
μB

Additional Information

Prototype ID

ABCD2_130_spg11

Decomposition

YIO Y3As2IO7 AsI3 As

Computed at

2019-02-15 13:50:33

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: agm002363775).

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 agm002363775
data_agm002363775
_cell_length_a     5.63349
_cell_length_b     7.21481
_cell_length_c     8.20090
_cell_angle_alpha  129.66934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       256.57161
_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 0.22907 0.51737 1.00000
  I2 I 0.75000 0.77093 0.48263 1.00000
  Y1 Y 0.25000 0.65538 0.17394 1.00000
  Y2 Y 0.75000 0.34462 0.82606 1.00000
  As1 As 0.25000 0.07888 0.90244 1.00000
  As2 As 0.75000 0.92112 0.09756 1.00000
  O1 O 0.52382 0.69319 0.00688 1.00000
  O2 O 0.97618 0.69319 0.00688 1.00000
  O3 O 0.02382 0.30681 0.99312 1.00000
  O4 O 0.47618 0.30681 0.99312 1.00000
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