Basic Information
Formula
LiMg14Fe
MP-ID
mp-1027898
Elements
3
Sites
16
Density
1.9925
g/cm³
Volume
335.91
ų
Cell a
6.2910
Å
Cell b
6.2910
Å
Cell c
9.8007
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 |
|---|---|---|---|
| 9.02 | 9.8007 | 14.8 | (0,0,0,1) |
| 18.63 | 4.7618 | 14.8 | (1,0,-1,1) |
| 29.83 | 2.9950 | 3.7 | (2,-1,-1,1) |
| 31.94 | 2.8018 | 2.8 | (1,0,-1,3) |
| 32.88 | 2.7241 | 24.9 | (2,0,-2,0) |
| 34.16 | 2.6246 | 1.7 | (2,0,-2,1) |
| 36.68 | 2.4502 | 24.0 | (0,0,0,4) |
| 37.78 | 2.3809 | 100.0 | (2,0,-2,2) |
| 39.78 | 2.2659 | 1.8 | (1,1,-2,3) |
| 43.24 | 2.0922 | 2.3 | (2,0,-2,3) |
| 44.98 | 2.0152 | 1.8 | (2,1,-3,1) |
| 49.41 | 1.8444 | 1.4 | (1,0,-1,5) |
| 50.07 | 1.8217 | 9.5 | (2,0,-2,4) |
| 50.07 | 1.8217 | 4.7 | (0,2,-2,4) |
| 52.53 | 1.7420 | 1.4 | (3,-1,-2,3) |
| 58.70 | 1.5727 | 5.7 | (4,-2,-2,0) |
| 58.70 | 1.5727 | 11.5 | (2,2,-4,0) |
| 66.78 | 1.4009 | 11.0 | (2,0,-2,6) |
| 66.78 | 1.4009 | 5.5 | (0,2,-2,6) |
| 68.94 | 1.3620 | 1.7 | (4,0,-4,0) |
| 71.25 | 1.3235 | 6.0 | (4,-2,-2,4) |
| 71.25 | 1.3235 | 12.1 | (2,2,-4,4) |
| 71.95 | 1.3123 | 8.9 | (4,0,-4,2) |
| 71.95 | 1.3123 | 4.4 | (0,4,-4,2) |
Energy Properties
Formation Energy/atom
0.13648
eV/atom
Energy/atom
-1.93886
eV/atom
Energy above Hull
0.1488
eV/atom
Uncorrected Energy
-1.9389
eV/atom
Volume/atom
20.99
ų
c/a Ratio
1.5579
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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
2.4899
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.292%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1535
smaller = more stable mixing
VEC
2.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.469
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-1027898
Reference Citation
The crystal structure and related material properties of LiMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027898, 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_LiMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.29095018
_cell_length_b 6.29094969
_cell_length_c 9.80072779
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000259
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiMg14Fe
_chemical_formula_sum 'Li1 Mg14 Fe1'
_cell_volume 335.90881829
_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
Li Li0 1 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.16536593 0.83268247 0.12500000 1.0
Mg Mg2 1 0.16963053 0.83481477 0.62500000 1.0
Mg Mg3 1 0.66731753 0.33463407 0.12500000 1.0
Mg Mg4 1 0.66518523 0.33036947 0.62500000 1.0
Mg Mg5 1 0.66731753 0.83268247 0.12500000 1.0
Mg Mg6 1 0.66518523 0.83481477 0.62500000 1.0
Mg Mg7 1 0.32655561 0.17344439 0.36613339 1.0
Mg Mg8 1 0.32655561 0.17344439 0.88386661 1.0
Mg Mg9 1 0.32655561 0.65311222 0.36613339 1.0
Mg Mg10 1 0.32655561 0.65311222 0.88386661 1.0
Mg Mg11 1 0.84688778 0.17344439 0.36613339 1.0
Mg Mg12 1 0.84688778 0.17344439 0.88386661 1.0
Mg Mg13 1 0.83333300 0.66666700 0.37750247 1.0
Mg Mg14 1 0.83333300 0.66666700 0.87249753 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
