Basic Information
Formula
Mg14VNi
MP-ID
mp-1028361
Elements
3
Sites
16
Density
2.2468
g/cm³
Volume
332.51
ų
Cell a
6.2273
Å
Cell b
6.2273
Å
Cell c
9.9009
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.93 | 9.9009 | 1.0 | (0,0,0,1) |
| 16.44 | 5.3930 | 13.6 | (1,0,-1,0) |
| 17.92 | 4.9505 | 2.8 | (0,0,0,2) |
| 24.41 | 3.6469 | 5.9 | (1,0,-1,2) |
| 28.67 | 3.1136 | 2.8 | (2,-1,-1,0) |
| 33.23 | 2.6965 | 25.7 | (2,0,-2,0) |
| 34.02 | 2.6357 | 3.2 | (2,-1,-1,2) |
| 36.29 | 2.4752 | 25.2 | (0,0,0,4) |
| 38.00 | 2.3680 | 100.0 | (2,0,-2,2) |
| 40.08 | 2.2496 | 2.7 | (1,0,-1,4) |
| 48.29 | 1.8848 | 3.9 | (3,-1,-2,2) |
| 50.02 | 1.8235 | 10.2 | (2,0,-2,4) |
| 50.02 | 1.8235 | 5.1 | (0,2,-2,4) |
| 59.36 | 1.5568 | 16.6 | (4,-2,-2,0) |
| 66.42 | 1.4075 | 11.5 | (2,0,-2,6) |
| 66.42 | 1.4075 | 5.8 | (0,2,-2,6) |
| 69.75 | 1.3482 | 1.7 | (4,0,-4,0) |
| 71.61 | 1.3178 | 6.0 | (4,-2,-2,4) |
| 71.61 | 1.3178 | 12.0 | (2,2,-4,4) |
| 72.69 | 1.3009 | 8.6 | (4,0,-4,2) |
| 72.69 | 1.3009 | 4.3 | (0,4,-4,2) |
| 77.06 | 1.2376 | 2.4 | (0,0,0,8) |
| 81.25 | 1.1840 | 2.2 | (4,0,-4,4) |
| 81.25 | 1.1840 | 1.1 | (0,4,-4,4) |
Energy Properties
Formation Energy/atom
0.12858
eV/atom
Energy/atom
-2.22709
eV/atom
Energy above Hull
0.1607
eV/atom
Uncorrected Energy
-2.2271
eV/atom
Volume/atom
20.78
ų
c/a Ratio
1.5899
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.7648
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.008320
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
N/A
Solute Fraction
0.125
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.755
Family
Mg-based Alloy
Matrix Element
Mg · 0.875
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1028361
Reference Citation
The crystal structure and related material properties of Mg14VNi were obtained from the Materials Project database (MP-ID: mp-1028361, 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_Mg14VNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.22725205
_cell_length_b 6.22725156
_cell_length_c 9.90094357
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000254
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14VNi
_chemical_formula_sum 'Mg14 V1 Ni1'
_cell_volume 332.50643939
_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
Mg Mg0 1 0.16440552 0.83220226 0.12500000 1.0
Mg Mg1 1 0.17070495 0.83535198 0.62500000 1.0
Mg Mg2 1 0.66779774 0.33559448 0.12500000 1.0
Mg Mg3 1 0.66464802 0.32929505 0.62500000 1.0
Mg Mg4 1 0.66779774 0.83220226 0.12500000 1.0
Mg Mg5 1 0.66464802 0.83535198 0.62500000 1.0
Mg Mg6 1 0.32497474 0.17502526 0.36824921 1.0
Mg Mg7 1 0.32497474 0.17502526 0.88175079 1.0
Mg Mg8 1 0.32497474 0.64995047 0.36824921 1.0
Mg Mg9 1 0.32497474 0.64995047 0.88175079 1.0
Mg Mg10 1 0.85004953 0.17502526 0.36824921 1.0
Mg Mg11 1 0.85004953 0.17502526 0.88175079 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37879832 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87120168 1.0
V V14 1 0.16666700 0.33333300 0.62500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
