LaMg14Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027974 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LaMg14Fe

MP-ID

mp-1027974

Elements

Sites

Density

2.3203

g/cm³

Volume

382.90

Å³

Cell a

6.5443

Cell b

6.5443

Cell c

10.3234

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.57	10.3234	7.5	(0,0,0,1)
15.64	5.6676	61.6	(1,0,-1,0)
17.18	5.1617	17.1	(0,0,0,2)
17.85	4.9681	17.4	(1,0,-1,1)
23.31	3.8162	38.7	(1,0,-1,2)
25.89	3.4411	5.7	(0,0,0,3)
27.25	3.2722	5.0	(2,-1,-1,0)
27.25	3.2722	10.1	(1,1,-2,0)
28.62	3.1192	10.1	(2,-1,-1,1)
30.39	2.9414	13.0	(1,0,-1,3)
31.57	2.8338	44.3	(2,0,-2,0)
32.40	2.7636	17.9	(2,-1,-1,2)
32.77	2.7327	7.2	(2,0,-2,1)
34.76	2.5808	32.5	(0,0,0,4)
36.16	2.4841	100.0	(2,0,-2,2)
36.16	2.4841	50.0	(0,2,-2,2)
38.32	2.3488	12.0	(1,0,-1,4)
41.27	2.1875	2.5	(2,0,-2,3)
42.19	2.1421	2.3	(3,-1,-2,0)
42.19	2.1421	4.6	(2,1,-3,0)
43.13	2.0975	5.6	(3,-1,-2,1)
44.72	2.0264	8.9	(2,-1,-1,4)
45.86	1.9785	6.0	(3,-1,-2,2)
45.86	1.9785	12.0	(2,1,-3,2)

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Energy Properties

Formation Energy/atom

0.18970

eV/atom

Energy/atom

-2.07484

eV/atom

Energy above Hull

0.2172

eV/atom

Uncorrected Energy

-2.0748

eV/atom

Volume/atom

23.93

Å³

c/a Ratio

1.5775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5109

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001330

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

1.4106

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.621%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1389

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.719

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmrm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027974

Reference Citation

The crystal structure and related material properties of LaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027974, 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_LaMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.54432961
_cell_length_b   6.54432909
_cell_length_c   10.32335100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000268
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg14Fe
_chemical_formula_sum   'La1 Mg14 Fe1'
_cell_volume   382.89668723
_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
  La  La0  1  0.16666700  0.33333300  0.62500000  1.0
  Mg  Mg1  1  0.15054917  0.82527409  0.12500000  1.0
  Mg  Mg2  1  0.18465561  0.84232730  0.62500000  1.0
  Mg  Mg3  1  0.67472591  0.34945083  0.12500000  1.0
  Mg  Mg4  1  0.65767270  0.31534439  0.62500000  1.0
  Mg  Mg5  1  0.67472591  0.82527409  0.12500000  1.0
  Mg  Mg6  1  0.65767270  0.84232730  0.62500000  1.0
  Mg  Mg7  1  0.32512713  0.17487287  0.34546782  1.0
  Mg  Mg8  1  0.32512713  0.17487287  0.90453218  1.0
  Mg  Mg9  1  0.32512713  0.65025526  0.34546782  1.0
  Mg  Mg10  1  0.32512713  0.65025526  0.90453218  1.0
  Mg  Mg11  1  0.84974474  0.17487287  0.34546782  1.0
  Mg  Mg12  1  0.84974474  0.17487287  0.90453218  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.38842576  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.86157424  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.12500000  1.0

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