LaMg6Fe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022315 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

LaMg6Fe

MP-ID

mp-1022315

Elements

Sites

Density

3.1180

g/cm³

Volume

362.76

Å³

Cell a

5.0135

Cell b

5.8107

Cell c

12.4526

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
14.22	6.2263	74.2	(0,0,2)
16.84	5.2656	26.6	(0,1,1)
17.69	5.0135	46.0	(1,0,0)
22.77	3.9049	44.0	(1,0,2)
24.52	3.6309	32.7	(1,1,1)
26.39	3.3776	12.8	(0,1,3)
28.68	3.1131	16.0	(0,0,4)
30.78	2.9053	12.0	(0,2,0)
31.95	2.8012	34.0	(1,1,3)
33.89	2.6447	79.6	(1,0,4)
34.05	2.6328	47.4	(0,2,2)
35.72	2.5137	15.9	(1,2,0)
35.82	2.5067	46.9	(2,0,0)
38.63	2.3309	100.0	(1,2,2)
38.72	2.3254	12.6	(2,0,2)
39.36	2.2891	17.3	(0,1,5)
39.83	2.2634	6.4	(2,1,1)
42.56	2.1241	7.7	(0,2,4)
43.46	2.0823	12.4	(1,1,5)
43.61	2.0754	1.0	(0,0,6)
45.04	2.0129	6.2	(2,1,3)
46.43	1.9558	10.2	(1,2,4)
46.51	1.9525	8.3	(2,0,4)
47.41	1.9176	5.5	(1,0,6)

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Energy Properties

Formation Energy/atom

0.19252

eV/atom

Energy/atom

-2.70609

eV/atom

Energy above Hull

0.2475

eV/atom

Uncorrected Energy

-2.7061

eV/atom

Volume/atom

22.67

Å³

c/a Ratio

2.4838

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2504

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.3396

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.774%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1945

smaller = more stable mixing

VEC

2.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.875

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgepo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022315

Reference Citation

The crystal structure and related material properties of LaMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022315, 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_LaMg6Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01348400
_cell_length_b   5.81065900
_cell_length_c   12.45256300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaMg6Fe
_chemical_formula_sum   'La2 Mg12 Fe2'
_cell_volume   362.76365619
_cell_formula_units_Z   2
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  0.50000000  0.50000000  0.18682400  1.0
  La  La1  1  0.50000000  0.00000000  0.68682400  1.0
  Mg  Mg2  1  0.50000000  0.25271700  0.43730200  1.0
  Mg  Mg3  1  0.50000000  0.74728300  0.43730200  1.0
  Mg  Mg4  1  0.00000000  0.76085300  0.07712100  1.0
  Mg  Mg5  1  0.00000000  0.23914700  0.07712100  1.0
  Mg  Mg6  1  0.00000000  0.00000000  0.29174100  1.0
  Mg  Mg7  1  0.00000000  0.50000000  0.35083200  1.0
  Mg  Mg8  1  0.50000000  0.75271700  0.93730200  1.0
  Mg  Mg9  1  0.50000000  0.24728300  0.93730200  1.0
  Mg  Mg10  1  0.00000000  0.26085300  0.57712100  1.0
  Mg  Mg11  1  0.00000000  0.73914700  0.57712100  1.0
  Mg  Mg12  1  0.00000000  0.50000000  0.79174100  1.0
  Mg  Mg13  1  0.00000000  0.00000000  0.85083200  1.0
  Fe  Fe14  1  0.50000000  0.00000000  0.14175200  1.0
  Fe  Fe15  1  0.50000000  0.50000000  0.64175200  1.0

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