Mg14NbCo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1028402 · Space group: P-6m2 (#187)
Basic Information
Formula
Mg14NbCo
MP-ID
mp-1028402
Elements
3
Sites
16
Density
2.4025
g/cm³
Volume
340.13
ų
Cell a
6.3078
Å
Cell b
6.3078
Å
Cell c
9.8709
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 |
|---|---|---|---|
| 8.96 | 9.8709 | 1.9 | (0,0,0,1) |
| 16.23 | 5.4627 | 29.2 | (1,0,-1,0) |
| 17.97 | 4.9355 | 6.3 | (0,0,0,2) |
| 18.56 | 4.7796 | 2.8 | (1,0,-1,1) |
| 24.30 | 3.6622 | 14.2 | (1,0,-1,2) |
| 28.30 | 3.1539 | 6.4 | (2,-1,-1,0) |
| 29.74 | 3.0043 | 1.4 | (2,-1,-1,1) |
| 31.75 | 2.8185 | 1.6 | (1,0,-1,3) |
| 32.79 | 2.7314 | 27.6 | (2,0,-2,0) |
| 33.73 | 2.6576 | 7.3 | (2,-1,-1,2) |
| 36.41 | 2.4677 | 24.1 | (0,0,0,4) |
| 37.64 | 2.3898 | 100.0 | (2,0,-2,2) |
| 40.09 | 2.2489 | 5.8 | (1,0,-1,4) |
| 43.85 | 2.0647 | 2.2 | (3,-1,-2,0) |
| 46.74 | 1.9435 | 3.1 | (2,-1,-1,4) |
| 47.75 | 1.9048 | 8.5 | (3,-1,-2,2) |
| 49.80 | 1.8311 | 16.2 | (2,0,-2,4) |
| 50.10 | 1.8209 | 1.4 | (3,0,-3,0) |
| 53.65 | 1.7083 | 1.5 | (3,0,-3,2) |
| 58.27 | 1.5835 | 1.8 | (3,-1,-2,4) |
| 58.53 | 1.5770 | 16.8 | (4,-2,-2,0) |
| 58.60 | 1.5753 | 1.2 | (1,0,-1,6) |
| 61.76 | 1.5021 | 1.4 | (4,-2,-2,2) |
| 63.49 | 1.4652 | 1.3 | (3,0,-3,4) |
Energy Properties
Formation Energy/atom
0.17084
eV/atom
Energy/atom
-2.33299
eV/atom
Energy above Hull
0.1907
eV/atom
Uncorrected Energy
-2.3330
eV/atom
Volume/atom
21.26
ų
c/a Ratio
1.5649
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0664
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000200
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
0.5423
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.679%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1506
smaller = more stable mixing
VEC
2.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.745
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.735
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-1028402
Reference Citation
The crystal structure and related material properties of Mg14NbCo were obtained from the Materials Project database (MP-ID: mp-1028402, 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_Mg14NbCo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.30780205
_cell_length_b 6.30780155
_cell_length_c 9.87091766
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000266
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14NbCo
_chemical_formula_sum 'Mg14 Nb1 Co1'
_cell_volume 340.12944220
_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 0.16426278 0.83213089 0.12500000 1.0
Mg Mg1 1 0.17437268 0.83718584 0.62500000 1.0
Mg Mg2 1 0.66786911 0.33573722 0.12500000 1.0
Mg Mg3 1 0.66281416 0.32562732 0.62500000 1.0
Mg Mg4 1 0.66786911 0.83213089 0.12500000 1.0
Mg Mg5 1 0.66281416 0.83718584 0.62500000 1.0
Mg Mg6 1 0.32258330 0.17741670 0.36682351 1.0
Mg Mg7 1 0.32258330 0.17741670 0.88317649 1.0
Mg Mg8 1 0.32258330 0.64516761 0.36682351 1.0
Mg Mg9 1 0.32258330 0.64516761 0.88317649 1.0
Mg Mg10 1 0.85483239 0.17741670 0.36682351 1.0
Mg Mg11 1 0.85483239 0.17741670 0.88317649 1.0
Mg Mg12 1 0.83333300 0.66666700 0.38213857 1.0
Mg Mg13 1 0.83333300 0.66666700 0.86786143 1.0
Nb Nb14 1 0.16666700 0.33333300 0.62500000 1.0
Co Co15 1 0.16666700 0.33333300 0.12500000 1.0
