Basic Information
Formula
Mg14SiNi
MP-ID
mp-1028356
Elements
3
Sites
16
Density
2.1443
g/cm³
Volume
330.71
ų
Cell a
6.1485
Å
Cell b
6.1485
Å
Cell c
10.1015
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 |
|---|---|---|---|
| 8.75 | 10.1015 | 6.0 | (0,0,0,1) |
| 16.65 | 5.3247 | 6.6 | (1,0,-1,0) |
| 17.56 | 5.0508 | 1.5 | (0,0,0,2) |
| 18.84 | 4.7104 | 5.2 | (1,0,-1,1) |
| 24.29 | 3.6645 | 3.0 | (1,0,-1,2) |
| 30.39 | 2.9410 | 1.5 | (2,-1,-1,1) |
| 31.43 | 2.8459 | 1.2 | (1,0,-1,3) |
| 33.66 | 2.6624 | 16.3 | (2,0,-2,0) |
| 33.66 | 2.6624 | 8.2 | (0,2,-2,0) |
| 34.14 | 2.6260 | 1.6 | (2,-1,-1,2) |
| 35.55 | 2.5254 | 27.1 | (0,0,0,4) |
| 38.21 | 2.3552 | 100.0 | (2,0,-2,2) |
| 39.49 | 2.2818 | 1.4 | (1,0,-1,4) |
| 39.70 | 2.2703 | 1.0 | (2,-1,-1,3) |
| 43.33 | 2.0884 | 1.1 | (2,0,-2,3) |
| 45.98 | 1.9738 | 1.0 | (3,-1,-2,1) |
| 48.70 | 1.8696 | 1.9 | (3,-1,-2,2) |
| 49.76 | 1.8322 | 15.4 | (2,0,-2,4) |
| 60.20 | 1.5371 | 5.5 | (4,-2,-2,0) |
| 60.20 | 1.5371 | 10.9 | (2,2,-4,0) |
| 65.61 | 1.4230 | 18.5 | (2,0,-2,6) |
| 70.78 | 1.3312 | 2.5 | (4,0,-4,0) |
| 71.91 | 1.3130 | 18.5 | (4,-2,-2,4) |
| 73.58 | 1.2872 | 8.7 | (4,0,-4,2) |
Energy Properties
Formation Energy/atom
0.06296
eV/atom
Energy/atom
-2.06404
eV/atom
Energy above Hull
0.1356
eV/atom
Uncorrected Energy
-2.0640
eV/atom
Volume/atom
20.67
ų
c/a Ratio
1.6429
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
0.063
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.772
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-1028356
Reference Citation
The crystal structure and related material properties of Mg14SiNi were obtained from the Materials Project database (MP-ID: mp-1028356, 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_Mg14SiNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14844746
_cell_length_b 6.14844700
_cell_length_c 10.10153081
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000249
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14SiNi
_chemical_formula_sum 'Mg14 Si1 Ni1'
_cell_volume 330.71105549
_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 0.16433596 0.83216748 0.12500000 1.0
Mg Mg1 1 0.16689123 0.83344511 0.62500000 1.0
Mg Mg2 1 0.66783252 0.33566404 0.12500000 1.0
Mg Mg3 1 0.66655489 0.33310877 0.62500000 1.0
Mg Mg4 1 0.66783252 0.83216748 0.12500000 1.0
Mg Mg5 1 0.66655489 0.83344511 0.62500000 1.0
Mg Mg6 1 0.32791910 0.17208090 0.36834556 1.0
Mg Mg7 1 0.32791910 0.17208090 0.88165444 1.0
Mg Mg8 1 0.32791910 0.65583921 0.36834556 1.0
Mg Mg9 1 0.32791910 0.65583921 0.88165444 1.0
Mg Mg10 1 0.84416079 0.17208090 0.36834556 1.0
Mg Mg11 1 0.84416079 0.17208090 0.88165444 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37392291 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87607709 1.0
Si Si14 1 0.16666700 0.33333300 0.62500000 1.0
Ni Ni15 1 0.16666700 0.33333300 0.12500000 1.0
