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Y(NiO2)2

Alexandria ALEX

Alex-ID: agm006041285 · Space group: I4_1/amd (#141)

Basic Information

Formula
Y(NiO2)2
Alex-ID
agm006041285
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
155.97
ų
Cell a
5.8758
Å
Cell b
5.8758
Å
Cell c
5.8717
Å
α angle
109.04
°
β angle
109.04
°
γ angle
110.36
°

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
0.1043
eV/atom
Formation energy
-1.8614
eV/atom
Corrected total energy
-101.7864
eV
Raw total energy
-87.5121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0162
eV
DOS at Fermi level
10.4521
Total magnetisation
5.9851
μB

Additional Information

Prototype ID

AB2C4_1125_spg15

Decomposition

NiO YO2

Computed at

2023-10-14 08:28:03

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: agm006041285).

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 agm006041285
data_agm006041285
_cell_length_a     5.87580
_cell_length_b     5.87579
_cell_length_c     5.87174
_cell_angle_alpha  109.04421
_cell_angle_beta   109.04441
_cell_angle_gamma  110.35921
_cell_volume       155.96888
_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 0.25000 0.74999 0.50000 1.00000
  Y2 Y 0.99998 1.00000 1.00000 1.00000
  Ni1 Ni 0.62494 0.87497 0.24989 1.00000
  Ni2 Ni 0.62508 0.37501 0.75007 1.00000
  Ni3 Ni 0.12503 0.37492 0.74996 1.00000
  Ni4 Ni 0.62498 0.37507 0.25006 1.00000
  O1 O 0.91429 0.59889 0.68434 1.00000
  O2 O 0.33577 0.15112 0.81572 1.00000
  O3 O 0.91454 0.22996 0.31566 1.00000
  O4 O 0.40111 0.08585 0.31580 1.00000
  O5 O 0.77004 0.08532 0.68420 1.00000
  O6 O 0.33540 0.52005 0.18429 1.00000
  O7 O 0.84888 0.66422 0.18427 1.00000
  O8 O 0.47997 0.66463 0.81574 1.00000
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