Basic Information
Formula
YMg6Ni
MP-ID
mp-1023061
Elements
3
Sites
16
Density
2.7541
g/cm³
Volume
353.84
ų
Cell a
4.9163
Å
Cell b
5.9127
Å
Cell c
12.1726
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 14.55 | 6.0863 | 48.0 | (0,0,2) |
| 16.67 | 5.3185 | 9.7 | (0,1,1) |
| 18.04 | 4.9163 | 30.1 | (1,0,0) |
| 23.26 | 3.8245 | 25.6 | (1,0,2) |
| 24.66 | 3.6102 | 8.9 | (1,1,1) |
| 26.65 | 3.3456 | 7.9 | (0,1,3) |
| 29.35 | 3.0432 | 10.7 | (0,0,4) |
| 30.23 | 2.9564 | 8.5 | (0,2,0) |
| 32.37 | 2.7659 | 28.1 | (1,1,3) |
| 33.70 | 2.6592 | 39.8 | (0,2,2) |
| 34.67 | 2.5876 | 62.9 | (1,0,4) |
| 35.43 | 2.5336 | 10.9 | (1,2,0) |
| 36.56 | 2.4581 | 44.5 | (2,0,0) |
| 38.49 | 2.3390 | 100.0 | (1,2,2) |
| 39.54 | 2.2793 | 7.9 | (2,0,2) |
| 40.05 | 2.2512 | 15.0 | (0,1,5) |
| 40.42 | 2.2313 | 2.0 | (2,1,1) |
| 42.64 | 2.1205 | 3.3 | (0,2,4) |
| 44.25 | 2.0468 | 13.0 | (1,1,5) |
| 45.81 | 1.9809 | 3.5 | (2,1,3) |
| 46.65 | 1.9471 | 6.5 | (1,2,4) |
| 47.55 | 1.9122 | 5.4 | (2,0,4) |
| 48.14 | 1.8901 | 4.5 | (2,2,0) |
| 48.55 | 1.8754 | 2.0 | (1,0,6) |
Energy Properties
Formation Energy/atom
0.04313
eV/atom
Energy/atom
-2.71588
eV/atom
Energy above Hull
0.1523
eV/atom
Uncorrected Energy
-2.7159
eV/atom
Volume/atom
22.11
ų
c/a Ratio
2.4760
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0113
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
0.4507
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.128%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2048
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.375
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1023061
Reference Citation
The crystal structure and related material properties of YMg6Ni were obtained from the Materials Project database (MP-ID: mp-1023061, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91627900
_cell_length_b 5.91270400
_cell_length_c 12.17262200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YMg6Ni
_chemical_formula_sum 'Y2 Mg12 Ni2'
_cell_volume 353.83989314
_cell_formula_units_Z 2
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 0.50000000 0.00000000 0.18939800 1.0
Y Y1 1 0.50000000 0.50000000 0.68939800 1.0
Mg Mg2 1 0.50000000 0.24732900 0.43779300 1.0
Mg Mg3 1 0.50000000 0.75267100 0.43779300 1.0
Mg Mg4 1 0.00000000 0.74392200 0.07973300 1.0
Mg Mg5 1 0.00000000 0.25607800 0.07973300 1.0
Mg Mg6 1 0.00000000 0.00000000 0.34748900 1.0
Mg Mg7 1 0.00000000 0.50000000 0.29577400 1.0
Mg Mg8 1 0.50000000 0.74732900 0.93779300 1.0
Mg Mg9 1 0.50000000 0.25267100 0.93779300 1.0
Mg Mg10 1 0.00000000 0.24392200 0.57973300 1.0
Mg Mg11 1 0.00000000 0.75607800 0.57973300 1.0
Mg Mg12 1 0.00000000 0.50000000 0.84748900 1.0
Mg Mg13 1 0.00000000 0.00000000 0.79577400 1.0
Ni Ni14 1 0.50000000 0.50000000 0.13228300 1.0
Ni Ni15 1 0.50000000 0.00000000 0.63228300 1.0
