LiMg14Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027926 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LiMg14Fe

MP-ID

mp-1027926

Elements

Sites

Density

1.9507

g/cm³

Volume

343.10

Å³

Cell a

6.3036

Cell b

6.3603

Cell c

9.9116

α Angle

90.00

β Angle

90.00

γ Angle

120.30

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.92	9.9116	3.7	(0,0,1)
16.14	5.4915	10.7	(1,-1,0)
18.47	4.8035	14.4	(1,-1,1)
24.19	3.6791	5.9	(1,-1,2)
28.32	3.1516	2.4	(2,-1,0)
29.75	3.0034	3.6	(2,-1,1)
31.60	2.8310	2.8	(1,-1,3)
32.61	2.7458	23.1	(2,-2,0)
32.91	2.7213	13.2	(2,0,0)
33.70	2.6594	2.8	(2,-1,2)
36.25	2.4779	34.8	(0,0,4)
37.44	2.4018	100.0	(2,-2,2)
37.71	2.3853	46.2	(2,0,2)
39.52	2.2805	2.6	(2,-1,3)
39.92	2.2586	2.0	(1,-1,4)
44.49	2.0366	1.3	(2,-3,1)
46.63	1.9479	1.2	(2,-1,4)
47.38	1.9187	1.4	(2,-3,2)
47.82	1.9020	1.4	(3,-1,2)
48.84	1.8646	1.4	(1,-1,5)
49.55	1.8396	13.1	(2,-2,4)
49.77	1.8322	7.5	(2,0,4)
58.00	1.5901	8.7	(2,-4,0)
58.58	1.5758	16.6	(4,-2,0)

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Energy Properties

Formation Energy/atom

0.09930

eV/atom

Energy/atom

-1.97604

eV/atom

Energy above Hull

0.1116

eV/atom

Uncorrected Energy

-1.9760

eV/atom

Volume/atom

21.44

Å³

c/a Ratio

1.5724

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6262

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007650

μB/Å³

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

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027926

Reference Citation

The crystal structure and related material properties of LiMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027926, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_LiMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30355654
_cell_length_b   6.36025144
_cell_length_c   9.91156724
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.29797676
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiMg14Fe
_chemical_formula_sum   'Li1 Mg14 Fe1'
_cell_volume   343.10025203
_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  0.16596177  0.83298038  0.12500000  1.0
  Mg  Mg1  1  0.16941410  0.33470655  0.62500000  1.0
  Mg  Mg2  1  0.17137872  0.83568886  0.62500000  1.0
  Mg  Mg3  1  0.67429570  0.33900569  0.12500000  1.0
  Mg  Mg4  1  0.66556990  0.33091433  0.62500000  1.0
  Mg  Mg5  1  0.67429570  0.83528902  0.12500000  1.0
  Mg  Mg6  1  0.66556990  0.83465457  0.62500000  1.0
  Mg  Mg7  1  0.32341956  0.16747373  0.35978523  1.0
  Mg  Mg8  1  0.32341956  0.16747373  0.89021477  1.0
  Mg  Mg9  1  0.32341956  0.65594683  0.35978523  1.0
  Mg  Mg10  1  0.32341956  0.65594683  0.89021477  1.0
  Mg  Mg11  1  0.84213575  0.17106838  0.36500597  1.0
  Mg  Mg12  1  0.84213575  0.17106838  0.88499403  1.0
  Mg  Mg13  1  0.83411046  0.66705573  0.37552330  1.0
  Mg  Mg14  1  0.83411046  0.66705573  0.87447670  1.0
  Fe  Fe15  1  0.16734355  0.33367127  0.12500000  1.0

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