Y(NiO2)3
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1045129 · Space group: C2/m (#12)
Basic Information
Formula
Y(NiO2)3
MP-ID
mp-1045129
Elements
3
Sites
40
Density
4.9441
g/cm³
Volume
484.96
ų
Cell a
18.3140
Å
Cell b
6.1342
Å
Cell c
6.1342
Å
α Angle
59.99
°
β Angle
59.69
°
γ Angle
59.69
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 5.94 | 14.8832 | 12.0 | (1,0,0) |
| 11.89 | 7.4416 | 22.4 | (2,0,0) |
| 16.69 | 5.3126 | 4.3 | (2,1,1) |
| 16.69 | 5.3119 | 12.4 | (1,1,0) |
| 17.71 | 5.0084 | 30.5 | (3,1,1) |
| 17.72 | 5.0054 | 41.2 | (2,1,0) |
| 17.74 | 5.0004 | 28.4 | (0,1,0) |
| 17.74 | 5.0004 | 28.4 | (0,0,1) |
| 17.74 | 4.9984 | 19.1 | (1,1,1) |
| 17.88 | 4.9611 | 32.4 | (3,0,0) |
| 20.51 | 4.3303 | 18.0 | (4,1,1) |
| 20.56 | 4.3202 | 32.0 | (1,0,-1) |
| 23.92 | 3.7208 | 5.8 | (4,0,0) |
| 24.53 | 3.6286 | 16.6 | (4,1,0) |
| 24.53 | 3.6286 | 16.6 | (4,0,1) |
| 24.57 | 3.6229 | 1.9 | (2,0,-1) |
| 24.59 | 3.6202 | 15.0 | (1,-1,-1) |
| 29.12 | 3.0671 | 29.6 | (3,2,1) |
| 29.12 | 3.0671 | 29.6 | (3,1,2) |
| 29.12 | 3.0667 | 30.2 | (0,1,-1) |
| 29.26 | 3.0522 | 27.3 | (6,1,1) |
| 29.33 | 3.0453 | 53.7 | (3,0,-1) |
| 30.02 | 2.9766 | 1.9 | (5,0,0) |
| 31.52 | 2.8384 | 2.7 | (5,2,1) |
Energy Properties
Formation Energy/atom
-1.57857
eV/atom
Energy/atom
-6.93230
eV/atom
Energy above Hull
0.1428
eV/atom
Uncorrected Energy
-5.7578
eV/atom
Volume/atom
12.12
ų
c/a Ratio
0.3350
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
12.0006
μB
Mag. Ordering
FiM
Mag. Sites
20
Magnetization/Volume
0.024750
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.600
Element Family
Metalloid-Nonmetal
Solute Fraction
0.400
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8979
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4655
J/mol·K
Ω Parameter
1.5163
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.148%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8552
smaller = more stable mixing
VEC
5.700
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8173
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.496
Family
O-rich Multi-Component
Matrix Element
O · 0.600
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1045129
Reference Citation
The crystal structure and related material properties of Y(NiO2)3 were obtained from the Materials Project database (MP-ID: mp-1045129, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Y(NiO2)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 18.31402323
_cell_length_b 6.13422929
_cell_length_c 6.13422838
_cell_angle_alpha 59.99161070
_cell_angle_beta 59.68974196
_cell_angle_gamma 59.68973144
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y(NiO2)3
_chemical_formula_sum 'Y4 Ni12 O24'
_cell_volume 484.96316033
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Y Y0 1 0.22019800 0.61345100 0.61345100 1.0
Y Y1 1 0.53779100 0.62687400 0.62687400 1.0
Y Y2 1 0.11313500 0.38654900 0.38654900 1.0
Y Y3 1 0.79554200 0.37312600 0.37312600 1.0
Ni Ni4 1 0.99810700 0.50558800 0.00032100 1.0
Ni Ni5 1 0.33522600 0.49441200 0.99967900 1.0
Ni Ni6 1 0.66666700 0.50000000 0.00000000 1.0
Ni Ni7 1 0.99797100 0.00092900 0.00092900 1.0
Ni Ni8 1 0.33536200 0.99907100 0.99907100 1.0
Ni Ni9 1 0.66666700 0.00000000 0.00000000 1.0
Ni Ni10 1 0.16666700 0.00000000 0.00000000 1.0
Ni Ni11 1 0.49927500 0.99871700 0.99871700 1.0
Ni Ni12 1 0.83405800 0.00128300 0.00128300 1.0
Ni Ni13 1 0.99810700 0.00032100 0.50558800 1.0
Ni Ni14 1 0.33522600 0.99967900 0.49441200 1.0
Ni Ni15 1 0.66666700 0.00000000 0.50000000 1.0
O O16 1 0.07555300 0.75574000 0.75574000 1.0
O O17 1 0.40098600 0.76362100 0.76362100 1.0
O O18 1 0.72721300 0.76304100 0.76304100 1.0
O O19 1 0.07140700 0.23422200 0.80868900 1.0
O O20 1 0.41221600 0.21743100 0.81534800 1.0
O O21 1 0.74911400 0.22777300 0.80406000 1.0
O O22 1 0.07140700 0.80868900 0.23422200 1.0
O O23 1 0.41221600 0.81534800 0.21743100 1.0
O O24 1 0.74911400 0.80406000 0.22777300 1.0
O O25 1 0.07198900 0.23721300 0.23721300 1.0
O O26 1 0.41376500 0.22112300 0.22112300 1.0
O O27 1 0.74950200 0.22644100 0.22644100 1.0
O O28 1 0.26192600 0.76577800 0.19131100 1.0
O O29 1 0.58422000 0.77222700 0.19594000 1.0
O O30 1 0.92111700 0.78256900 0.18465200 1.0
O O31 1 0.25778100 0.24426000 0.24426000 1.0
O O32 1 0.60612000 0.23695900 0.23695900 1.0
O O33 1 0.93234700 0.23637900 0.23637900 1.0
O O34 1 0.26192600 0.19131100 0.76577800 1.0
O O35 1 0.58422000 0.19594000 0.77222700 1.0
O O36 1 0.92111700 0.18465200 0.78256900 1.0
O O37 1 0.26134500 0.76278700 0.76278700 1.0
O O38 1 0.58383100 0.77355900 0.77355900 1.0
O O39 1 0.91956800 0.77887700 0.77887700 1.0
