Basic Information
Formula
Mg14FeSn
MP-ID
mp-1027948
Elements
3
Sites
16
Density
2.4927
g/cm³
Volume
342.96
ų
Cell a
6.2552
Å
Cell b
6.2552
Å
Cell c
10.1210
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 |
|---|---|---|---|
| 8.74 | 10.1210 | 5.7 | (0,0,0,1) |
| 16.36 | 5.4172 | 30.3 | (1,0,-1,0) |
| 17.53 | 5.0605 | 8.3 | (0,0,0,2) |
| 18.58 | 4.7761 | 8.9 | (1,0,-1,1) |
| 24.07 | 3.6980 | 22.5 | (1,0,-1,2) |
| 26.42 | 3.3737 | 1.3 | (0,0,0,3) |
| 28.54 | 3.1276 | 2.6 | (2,-1,-1,0) |
| 28.54 | 3.1276 | 5.2 | (1,1,-2,0) |
| 29.90 | 2.9882 | 3.4 | (2,-1,-1,1) |
| 31.23 | 2.8637 | 3.3 | (1,0,-1,3) |
| 33.07 | 2.7086 | 27.6 | (2,0,-2,0) |
| 33.69 | 2.6605 | 10.1 | (2,-1,-1,2) |
| 34.27 | 2.6165 | 2.6 | (2,0,-2,1) |
| 35.48 | 2.5302 | 25.6 | (0,0,0,4) |
| 37.67 | 2.3880 | 100.0 | (2,0,-2,2) |
| 39.28 | 2.2936 | 1.3 | (2,-1,-1,3) |
| 39.30 | 2.2925 | 7.0 | (1,0,-1,4) |
| 44.24 | 2.0475 | 2.9 | (3,-1,-2,0) |
| 44.24 | 2.0475 | 1.4 | (1,2,-3,0) |
| 45.18 | 2.0069 | 2.2 | (3,-1,-2,1) |
| 46.15 | 1.9671 | 4.3 | (2,-1,-1,4) |
| 47.93 | 1.8980 | 8.4 | (3,-1,-2,2) |
| 49.28 | 1.8490 | 17.4 | (2,0,-2,4) |
| 50.55 | 1.8057 | 1.6 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
0.10559
eV/atom
Energy/atom
-2.10105
eV/atom
Energy above Hull
0.1369
eV/atom
Uncorrected Energy
-6.0396
eV/atom
Volume/atom
21.43
ų
c/a Ratio
1.6180
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.9053
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.008470
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
1.4863
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.322%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1948
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.469
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1027948
Reference Citation
The crystal structure and related material properties of Mg14FeSn were obtained from the Materials Project database (MP-ID: mp-1027948, 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_Mg14FeSn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.25523778
_cell_length_b 6.25523730
_cell_length_c 10.12095384
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000254
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg14FeSn
_chemical_formula_sum 'Mg14 Fe1 Sn1'
_cell_volume 342.95700485
_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 0.16583470 0.83291685 0.12500000 1.0
Mg Mg1 1 0.16645658 0.83322779 0.62500000 1.0
Mg Mg2 1 0.66708315 0.33416530 0.12500000 1.0
Mg Mg3 1 0.66677221 0.33354342 0.62500000 1.0
Mg Mg4 1 0.66708315 0.83291685 0.12500000 1.0
Mg Mg5 1 0.66677221 0.83322779 0.62500000 1.0
Mg Mg6 1 0.33048333 0.16951667 0.36714143 1.0
Mg Mg7 1 0.33048333 0.16951667 0.88285857 1.0
Mg Mg8 1 0.33048333 0.66096766 0.36714143 1.0
Mg Mg9 1 0.33048333 0.66096766 0.88285857 1.0
Mg Mg10 1 0.83903234 0.16951667 0.36714143 1.0
Mg Mg11 1 0.83903234 0.16951667 0.88285857 1.0
Mg Mg12 1 0.83333300 0.66666700 0.37492408 1.0
Mg Mg13 1 0.83333300 0.66666700 0.87507592 1.0
Fe Fe14 1 0.16666700 0.33333300 0.12500000 1.0
Sn Sn15 1 0.16666700 0.33333300 0.62500000 1.0
