Basic Information
Formula
Mg14NiMo
MP-ID
mp-1028379
Elements
3
Sites
16
Density
2.4893
g/cm³
Volume
330.13
ų
Cell a
6.2590
Å
Cell b
6.2590
Å
Cell c
9.7308
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 |
|---|---|---|---|
| 9.09 | 9.7308 | 2.3 | (0,0,0,1) |
| 16.35 | 5.4205 | 30.6 | (1,0,-1,0) |
| 18.23 | 4.8654 | 6.5 | (0,0,0,2) |
| 18.74 | 4.7354 | 2.9 | (1,0,-1,1) |
| 24.59 | 3.6207 | 15.5 | (1,0,-1,2) |
| 28.52 | 3.1295 | 6.8 | (2,-1,-1,0) |
| 29.99 | 2.9792 | 1.1 | (2,-1,-1,1) |
| 32.16 | 2.7833 | 1.1 | (1,0,-1,3) |
| 33.05 | 2.7102 | 27.8 | (2,0,-2,0) |
| 34.06 | 2.6320 | 2.6 | (2,-1,-1,2) |
| 34.06 | 2.6320 | 5.3 | (1,1,-2,2) |
| 36.95 | 2.4327 | 23.9 | (0,0,0,4) |
| 38.00 | 2.3677 | 100.0 | (2,0,-2,2) |
| 40.65 | 2.2194 | 6.0 | (1,0,-1,4) |
| 44.21 | 2.0488 | 1.6 | (2,1,-3,0) |
| 47.33 | 1.9207 | 3.2 | (2,-1,-1,4) |
| 48.19 | 1.8882 | 8.7 | (3,-1,-2,2) |
| 50.41 | 1.8104 | 16.1 | (2,0,-2,4) |
| 50.51 | 1.8068 | 1.4 | (3,0,-3,0) |
| 54.15 | 1.6938 | 2.3 | (3,0,-3,2) |
| 58.94 | 1.5671 | 2.0 | (3,-1,-2,4) |
| 59.03 | 1.5648 | 16.8 | (4,-2,-2,0) |
| 59.49 | 1.5537 | 1.2 | (1,0,-1,6) |
| 61.70 | 1.5034 | 1.6 | (4,-1,-3,0) |
Energy Properties
Formation Energy/atom
0.14542
eV/atom
Energy/atom
-2.32035
eV/atom
Energy above Hull
0.1741
eV/atom
Uncorrected Energy
-2.3204
eV/atom
Volume/atom
20.63
ų
c/a Ratio
1.5547
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
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.746
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-1028379
Reference Citation
The crystal structure and related material properties of Mg14NiMo were obtained from the Materials Project database (MP-ID: mp-1028379, 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_Mg14NiMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25902337
_cell_length_b 6.25902292
_cell_length_c 9.73077184
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000243
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NiMo
_chemical_formula_sum 'Mg14 Ni1 Mo1'
_cell_volume 330.13458675
_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 0.16482286 0.83241093 0.12500000 1.0
Mg Mg1 1 0.17168288 0.83584094 0.62500000 1.0
Mg Mg2 1 0.66758907 0.33517714 0.12500000 1.0
Mg Mg3 1 0.66415906 0.32831712 0.62500000 1.0
Mg Mg4 1 0.66758907 0.83241093 0.12500000 1.0
Mg Mg5 1 0.66415906 0.83584094 0.62500000 1.0
Mg Mg6 1 0.32314550 0.17685450 0.37175868 1.0
Mg Mg7 1 0.32314550 0.17685450 0.87824132 1.0
Mg Mg8 1 0.32314550 0.64629201 0.37175868 1.0
Mg Mg9 1 0.32314550 0.64629201 0.87824132 1.0
Mg Mg10 1 0.85370799 0.17685450 0.37175868 1.0
Mg Mg11 1 0.85370799 0.17685450 0.87824132 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37836716 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87163284 1.0
Ni Ni14 1 0.16666700 0.33333300 0.12500000 1.0
Mo Mo15 1 0.16666700 0.33333300 0.62500000 1.0
