YMg6NiO8
High-Entropy Materials HEAMP-ID: mp-1032754 · Space group: P4/mmm (#123)
Basic Information
Formula
YMg6NiO8
MP-ID
mp-1032754
Elements
4
Sites
16
Density
4.0720
g/cm³
Volume
171.85
ų
Cell a
8.8401
Å
Cell b
4.4091
Å
Cell c
4.4091
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 20.09 | 4.4201 | 20.0 | (2,0,0) |
| 20.14 | 4.4091 | 36.5 | (0,1,0) |
| 22.53 | 3.9456 | 3.3 | (1,1,0) |
| 28.60 | 3.1216 | 30.6 | (2,1,0) |
| 28.63 | 3.1177 | 15.3 | (0,1,1) |
| 30.33 | 2.9467 | 2.9 | (3,0,0) |
| 30.40 | 2.9402 | 4.0 | (1,1,1) |
| 35.23 | 2.5477 | 47.7 | (2,1,1) |
| 40.83 | 2.2100 | 46.4 | (4,0,0) |
| 40.94 | 2.2046 | 100.0 | (0,2,0) |
| 45.93 | 1.9757 | 8.1 | (4,1,0) |
| 46.01 | 1.9728 | 8.7 | (2,2,0) |
| 46.03 | 1.9718 | 8.0 | (0,2,1) |
| 50.63 | 1.8030 | 8.2 | (4,1,1) |
| 50.70 | 1.8008 | 11.9 | (2,2,1) |
| 51.79 | 1.7652 | 2.6 | (3,2,0) |
| 59.20 | 1.5608 | 54.1 | (4,2,0) |
| 59.28 | 1.5589 | 29.4 | (0,2,2) |
| 60.17 | 1.5379 | 3.0 | (5,1,1) |
| 63.10 | 1.4734 | 1.4 | (6,0,0) |
| 63.20 | 1.4713 | 5.9 | (4,2,1) |
| 63.26 | 1.4701 | 3.2 | (2,2,2) |
| 63.27 | 1.4697 | 1.5 | (0,3,0) |
| 66.97 | 1.3974 | 2.5 | (6,1,0) |
Energy Properties
Formation Energy/atom
-2.71759
eV/atom
Energy/atom
-6.57107
eV/atom
Energy above Hull
0.2578
eV/atom
Uncorrected Energy
-6.0688
eV/atom
Volume/atom
10.74
ų
c/a Ratio
0.4988
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.1136
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.006480
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.3631
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.917%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0432
smaller = more stable mixing
VEC
3.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.844
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1032754
Reference Citation
The crystal structure and related material properties of YMg6NiO8 were obtained from the Materials Project database (MP-ID: mp-1032754, 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_YMg6NiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84012897
_cell_length_b 4.40910390
_cell_length_c 4.40910390
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg6NiO8
_chemical_formula_sum 'Y1 Mg6 Ni1 O8'
_cell_volume 171.85385046
_cell_formula_units_Z 1
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 0.00000000 0.00000000 0.00000000 1.0
Mg Mg1 1 0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.27383745 0.00000000 0.50000000 1.0
Mg Mg4 1 0.72616255 0.00000000 0.50000000 1.0
Mg Mg5 1 0.27383745 0.50000000 0.00000000 1.0
Mg Mg6 1 0.72616255 0.50000000 0.00000000 1.0
Ni Ni7 1 0.50000000 0.00000000 0.00000000 1.0
O O8 1 0.25083395 0.00000000 0.00000000 1.0
O O9 1 0.74916605 0.00000000 0.00000000 1.0
O O10 1 0.24873784 0.50000000 0.50000000 1.0
O O11 1 0.75126216 0.50000000 0.50000000 1.0
O O12 1 0.00000000 0.00000000 0.50000000 1.0
O O13 1 0.50000000 0.00000000 0.50000000 1.0
O O14 1 0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
