Basic Information
Formula
Mg14NbNi
MP-ID
mp-1028351
Elements
3
Sites
16
Density
2.4484
g/cm³
Volume
333.59
ų
Cell a
6.2957
Å
Cell b
6.1364
Å
Cell c
9.8888
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.17
°
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 |
|---|---|---|---|
| 8.94 | 9.8888 | 100.0 | (0,0,1) |
| 16.12 | 5.4974 | 26.7 | (1,0,0) |
| 16.54 | 5.3584 | 3.1 | (1,-1,0) |
| 17.94 | 4.9444 | 17.9 | (0,0,2) |
| 18.47 | 4.8049 | 32.8 | (1,0,1) |
| 18.84 | 4.7112 | 3.9 | (1,-1,1) |
| 24.21 | 3.6762 | 12.9 | (1,0,2) |
| 24.50 | 3.6338 | 2.8 | (1,-1,2) |
| 27.05 | 3.2963 | 2.1 | (0,0,3) |
| 29.10 | 3.0682 | 5.2 | (1,-2,0) |
| 29.80 | 2.9984 | 2.6 | (2,-1,1) |
| 30.51 | 2.9304 | 8.6 | (1,-2,1) |
| 31.65 | 2.8270 | 7.1 | (1,0,3) |
| 31.87 | 2.8076 | 3.1 | (1,-1,3) |
| 32.58 | 2.7487 | 18.2 | (2,0,0) |
| 33.45 | 2.6792 | 25.9 | (2,-2,0) |
| 33.45 | 2.6792 | 25.9 | (0,2,0) |
| 33.77 | 2.6546 | 2.0 | (2,-1,2) |
| 33.85 | 2.6483 | 5.5 | (2,0,1) |
| 34.40 | 2.6070 | 6.6 | (1,-2,2) |
| 34.69 | 2.5860 | 12.0 | (2,-2,1) |
| 36.34 | 2.4722 | 61.4 | (0,0,4) |
| 37.43 | 2.4024 | 95.2 | (2,0,2) |
| 38.21 | 2.3556 | 79.4 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.11350
eV/atom
Energy/atom
-2.30575
eV/atom
Energy above Hull
0.1422
eV/atom
Uncorrected Energy
-2.3057
eV/atom
Volume/atom
20.85
ų
c/a Ratio
1.5707
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0372
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000110
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
0.768
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-1028351
Reference Citation
The crystal structure and related material properties of Mg14NbNi were obtained from the Materials Project database (MP-ID: mp-1028351, 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_Mg14NbNi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29567041
_cell_length_b 6.13641452
_cell_length_c 9.88877466
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.16668617
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbNi
_chemical_formula_sum 'Mg14 Nb1 Ni1'
_cell_volume 333.59202528
_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 0.16796203 0.33398052 0.62500000 1.0
Mg Mg1 1 0.17043322 0.83521611 0.62500000 1.0
Mg Mg2 1 0.65274691 0.33434093 0.12500000 1.0
Mg Mg3 1 0.66492791 0.32954169 0.62500000 1.0
Mg Mg4 1 0.65274691 0.81840498 0.12500000 1.0
Mg Mg5 1 0.66492791 0.83538522 0.62500000 1.0
Mg Mg6 1 0.32834275 0.16492895 0.36017393 1.0
Mg Mg7 1 0.32834275 0.16492895 0.88982607 1.0
Mg Mg8 1 0.32834275 0.66341480 0.36017393 1.0
Mg Mg9 1 0.32834275 0.66341480 0.88982607 1.0
Mg Mg10 1 0.85691930 0.17846015 0.35671590 1.0
Mg Mg11 1 0.85691930 0.17846015 0.89328410 1.0
Mg Mg12 1 0.84272509 0.67136304 0.37518702 1.0
Mg Mg13 1 0.84272509 0.67136304 0.87481298 1.0
Nb Nb14 1 0.14228797 0.82114348 0.12500000 1.0
Ni Ni15 1 0.17130739 0.33565319 0.12500000 1.0
