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HEAS Data Platform · Materials Science Database

Y(NiO2)2

Alexandria ALEX

Alex-ID: agm005284121 · Space group: I4_1/a (#88)

Basic Information

Formula
Y(NiO2)2
Alex-ID
agm005284121
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
150.77
ų
Cell a
6.2203
Å
Cell b
6.2203
Å
Cell c
6.2203
Å
α angle
126.40
°
β angle
126.40
°
γ angle
79.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(NiO2)2
Y
2.00 · 14.3%
Ni
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1690
eV/atom
Formation energy
-1.7966
eV/atom
Corrected total energy
-100.8802
eV
Raw total energy
-86.6059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
1.5943
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C4_64_spg88

Decomposition

NiO YO2

Computed at

2023-05-06 19:13:02.532896

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: agm005284121).

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 agm005284121
data_agm005284121
_cell_length_a     6.22034
_cell_length_b     6.22034
_cell_length_c     6.22034
_cell_angle_alpha  126.39736
_cell_angle_beta   126.39736
_cell_angle_gamma  79.23603
_cell_volume       150.77392
_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
  Y1 Y 0.75000 0.25000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.87500 0.62500 0.25000 1.00000
  Ni2 Ni 0.37500 0.62500 0.75000 1.00000
  Ni3 Ni 0.37500 0.62500 0.25000 1.00000
  Ni4 Ni 0.37500 0.12500 0.75000 1.00000
  O1 O 0.34333 0.98708 0.93311 1.00000
  O2 O 0.05397 0.41022 0.06689 1.00000
  O3 O 0.40667 0.26292 0.56689 1.00000
  O4 O 0.69603 0.83978 0.43311 1.00000
  O5 O 0.73708 0.30397 0.14375 1.00000
  O6 O 0.16022 0.59333 0.85625 1.00000
  O7 O 0.58978 0.65667 0.64375 1.00000
  O8 O 0.01292 0.94603 0.35625 1.00000
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