Mg14VFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027874 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14VFe

MP-ID

mp-1027874

Elements

Sites

Density

2.1889

g/cm³

Volume

339.14

Å³

Cell a

6.2866

Cell b

6.2866

Cell c

9.9089

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 21)

2θ	d (Å)	I	hkl
16.28	5.4444	11.1	(1,0,-1,0)
17.90	4.9544	2.4	(0,0,0,2)
24.29	3.6643	5.3	(1,0,-1,2)
28.39	3.1433	2.3	(2,-1,-1,0)
32.90	2.7222	25.5	(2,0,-2,0)
33.77	2.6542	2.7	(2,-1,-1,2)
36.26	2.4772	24.8	(0,0,0,4)
37.70	2.3858	100.0	(2,0,-2,2)
39.99	2.2548	2.1	(1,0,-1,4)
46.69	1.9456	1.0	(2,-1,-1,4)
47.87	1.9004	2.0	(2,1,-3,2)
49.77	1.8322	10.0	(2,0,-2,4)
49.77	1.8322	5.0	(0,2,-2,4)
58.75	1.5717	16.8	(4,-2,-2,0)
66.19	1.4120	17.3	(2,0,-2,6)
69.00	1.3611	1.7	(4,0,-4,0)
71.03	1.3271	18.2	(4,-2,-2,4)
71.94	1.3125	13.1	(4,0,-4,2)
76.98	1.2386	2.4	(0,0,0,8)
80.52	1.1929	3.2	(4,0,-4,4)
86.28	1.1274	2.7	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.18255

eV/atom

Energy/atom

-2.34123

eV/atom

Energy above Hull

0.2013

eV/atom

Uncorrected Energy

-2.3412

eV/atom

Volume/atom

21.20

Å³

c/a Ratio

1.5762

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0069

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017710

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

5.9478

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.414%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1433

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.685

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmnq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027874

Reference Citation

The crystal structure and related material properties of Mg14VFe were obtained from the Materials Project database (MP-ID: mp-1027874, 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_Mg14VFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28659922
_cell_length_b   6.28659873
_cell_length_c   9.90884768
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000259
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14VFe
_chemical_formula_sum   'Mg14 V1 Fe1'
_cell_volume   339.14489754
_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  0.16685146  0.83342523  0.12500000  1.0
  Mg  Mg1  1  0.16843041  0.83421471  0.62500000  1.0
  Mg  Mg2  1  0.66657477  0.33314854  0.12500000  1.0
  Mg  Mg3  1  0.66578529  0.33156959  0.62500000  1.0
  Mg  Mg4  1  0.66657477  0.83342523  0.12500000  1.0
  Mg  Mg5  1  0.66578529  0.83421471  0.62500000  1.0
  Mg  Mg6  1  0.32719230  0.17280770  0.37252221  1.0
  Mg  Mg7  1  0.32719230  0.17280770  0.87747779  1.0
  Mg  Mg8  1  0.32719230  0.65438559  0.37252221  1.0
  Mg  Mg9  1  0.32719230  0.65438559  0.87747779  1.0
  Mg  Mg10  1  0.84561441  0.17280770  0.37252221  1.0
  Mg  Mg11  1  0.84561441  0.17280770  0.87747779  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37579280  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87420720  1.0
  V  V14  1  0.16666700  0.33333300  0.62500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.12500000  1.0

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