Basic Information
Formula
NaMg14Fe
MP-ID
mp-1027787
Elements
3
Sites
16
Density
1.9652
g/cm³
Volume
354.13
ų
Cell a
6.3992
Å
Cell b
6.3992
Å
Cell c
9.9859
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 |
|---|---|---|---|
| 8.86 | 9.9859 | 10.0 | (0,0,0,1) |
| 15.99 | 5.5418 | 4.5 | (1,0,-1,0) |
| 17.76 | 4.9930 | 1.0 | (0,0,0,2) |
| 18.31 | 4.8456 | 6.9 | (1,0,-1,1) |
| 23.99 | 3.7095 | 1.5 | (1,0,-1,2) |
| 31.35 | 2.8535 | 1.1 | (1,0,-1,3) |
| 32.31 | 2.7709 | 25.5 | (2,0,-2,0) |
| 35.97 | 2.4965 | 22.9 | (0,0,0,4) |
| 37.11 | 2.4228 | 100.0 | (2,0,-2,2) |
| 39.05 | 2.3067 | 1.3 | (1,1,-2,3) |
| 42.45 | 2.1296 | 2.5 | (2,0,-2,3) |
| 44.18 | 2.0500 | 1.4 | (3,-1,-2,1) |
| 47.05 | 1.9315 | 1.0 | (3,-1,-2,2) |
| 48.45 | 1.8789 | 1.3 | (1,0,-1,5) |
| 49.12 | 1.8547 | 9.4 | (2,0,-2,4) |
| 49.12 | 1.8547 | 4.7 | (0,2,-2,4) |
| 57.62 | 1.5998 | 17.5 | (4,-2,-2,0) |
| 64.46 | 1.4454 | 1.1 | (3,-1,-2,5) |
| 65.41 | 1.4267 | 14.7 | (2,0,-2,6) |
| 67.62 | 1.3855 | 1.7 | (4,0,-4,0) |
| 69.83 | 1.3470 | 17.2 | (4,-2,-2,4) |
| 70.54 | 1.3350 | 8.9 | (4,0,-4,2) |
| 70.54 | 1.3350 | 4.4 | (0,4,-4,2) |
| 74.86 | 1.2683 | 1.2 | (2,0,-2,7) |
Energy Properties
Formation Energy/atom
0.17708
eV/atom
Energy/atom
-1.86282
eV/atom
Energy above Hull
0.1771
eV/atom
Uncorrected Energy
-1.8628
eV/atom
Volume/atom
22.13
ų
c/a Ratio
1.5605
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
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
17.0690
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.701%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1608
smaller = more stable mixing
VEC
2.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.213
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027787
Reference Citation
The crystal structure and related material properties of NaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027787, 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_NaMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.39914807
_cell_length_b 6.39914758
_cell_length_c 9.98590036
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000247
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg14Fe
_chemical_formula_sum 'Na1 Mg14 Fe1'
_cell_volume 354.12952337
_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
Na Na0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15964597 0.82982249 0.12500000 1.0
Mg Mg2 1 0.17410939 0.83705419 0.62500000 1.0
Mg Mg3 1 0.67017751 0.34035403 0.12500000 1.0
Mg Mg4 1 0.66294581 0.32589061 0.62500000 1.0
Mg Mg5 1 0.67017751 0.82982249 0.12500000 1.0
Mg Mg6 1 0.66294581 0.83705419 0.62500000 1.0
Mg Mg7 1 0.32657417 0.17342583 0.35558182 1.0
Mg Mg8 1 0.32657417 0.17342583 0.89441818 1.0
Mg Mg9 1 0.32657417 0.65314935 0.35558182 1.0
Mg Mg10 1 0.32657417 0.65314935 0.89441818 1.0
Mg Mg11 1 0.84685065 0.17342583 0.35558182 1.0
Mg Mg12 1 0.84685065 0.17342583 0.89441818 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38037508 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86962492 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
