Basic Information
Formula
Mg6VNi
MP-ID
mp-1022039
Elements
3
Sites
16
Density
2.7840
g/cm³
Volume
304.75
ų
Cell a
4.8061
Å
Cell b
6.0579
Å
Cell c
10.4671
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 |
|---|---|---|---|
| 16.91 | 5.2431 | 1.8 | (0,1,1) |
| 16.94 | 5.2336 | 20.1 | (0,0,2) |
| 18.46 | 4.8061 | 13.1 | (1,0,0) |
| 25.16 | 3.5399 | 9.8 | (1,0,2) |
| 29.49 | 3.0289 | 4.1 | (0,2,0) |
| 34.20 | 2.6216 | 29.0 | (0,2,2) |
| 34.27 | 2.6168 | 13.6 | (0,0,4) |
| 35.02 | 2.5625 | 5.1 | (1,2,0) |
| 37.42 | 2.4030 | 37.7 | (2,0,0) |
| 39.14 | 2.3014 | 100.0 | (1,2,2) |
| 39.20 | 2.2982 | 50.6 | (1,0,4) |
| 41.34 | 2.1838 | 3.9 | (2,0,2) |
| 45.82 | 1.9802 | 1.4 | (0,2,4) |
| 48.35 | 1.8825 | 1.9 | (2,2,0) |
| 49.80 | 1.8309 | 5.3 | (1,2,4) |
| 51.60 | 1.7714 | 16.8 | (2,2,2) |
| 51.64 | 1.7700 | 7.9 | (2,0,4) |
| 56.08 | 1.6398 | 1.4 | (1,0,6) |
| 60.59 | 1.5282 | 1.1 | (2,2,4) |
| 61.20 | 1.5145 | 8.2 | (0,4,0) |
| 61.32 | 1.5117 | 15.9 | (0,2,6) |
| 64.63 | 1.4421 | 1.6 | (1,2,6) |
| 68.66 | 1.3670 | 17.1 | (3,2,2) |
| 68.70 | 1.3663 | 8.6 | (3,0,4) |
Energy Properties
Formation Energy/atom
0.20207
eV/atom
Energy/atom
-2.87878
eV/atom
Energy above Hull
0.2664
eV/atom
Uncorrected Energy
-2.8788
eV/atom
Volume/atom
19.05
ų
c/a Ratio
2.1779
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.3612
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.020870
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
0.6501
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.968%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2111
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.112
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022039
Reference Citation
The crystal structure and related material properties of Mg6VNi were obtained from the Materials Project database (MP-ID: mp-1022039, 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_Mg6VNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.80608900
_cell_length_b 6.05789000
_cell_length_c 10.46714100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6VNi
_chemical_formula_sum 'Mg12 V2 Ni2'
_cell_volume 304.74828232
_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
Mg Mg0 1 0.50000000 0.24824300 0.08307200 1.0
Mg Mg1 1 0.50000000 0.75175700 0.08307200 1.0
Mg Mg2 1 0.00000000 0.24569200 0.91061000 1.0
Mg Mg3 1 0.00000000 0.75430800 0.91061000 1.0
Mg Mg4 1 0.00000000 0.50000000 0.17524300 1.0
Mg Mg5 1 0.00000000 0.50000000 0.67221900 1.0
Mg Mg6 1 0.50000000 0.74824300 0.58307200 1.0
Mg Mg7 1 0.50000000 0.25175700 0.58307200 1.0
Mg Mg8 1 0.00000000 0.74569200 0.41061000 1.0
Mg Mg9 1 0.00000000 0.25430800 0.41061000 1.0
Mg Mg10 1 0.00000000 0.00000000 0.67524300 1.0
Mg Mg11 1 0.00000000 0.00000000 0.17221900 1.0
V V12 1 0.50000000 0.50000000 0.83267600 1.0
V V13 1 0.50000000 0.00000000 0.33267600 1.0
Ni Ni14 1 0.50000000 0.50000000 0.33250300 1.0
Ni Ni15 1 0.50000000 0.00000000 0.83250300 1.0
