Mg14VFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027983 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14VFe

MP-ID

mp-1027983

Elements

Sites

Density

2.2194

g/cm³

Volume

334.49

Å³

Cell a

6.2656

Cell b

6.1768

Cell c

9.9334

α Angle

90.00

β Angle

90.00

γ Angle

119.53

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
8.90	9.9334	28.7	(0,0,1)
16.26	5.4516	6.7	(1,0,0)
17.86	4.9667	4.2	(0,0,2)
18.57	4.7792	7.9	(1,0,1)
24.24	3.6715	2.5	(1,0,2)
28.91	3.0884	1.1	(1,-2,0)
30.31	2.9492	1.6	(1,-2,1)
31.62	2.8300	1.4	(1,0,3)
32.86	2.7258	12.1	(2,0,0)
33.34	2.6872	27.6	(2,-2,0)
34.11	2.6286	1.1	(2,0,1)
34.19	2.6227	1.3	(1,-2,2)
34.58	2.5939	2.3	(2,-2,1)
36.17	2.4834	37.7	(0,0,4)
37.64	2.3896	54.4	(2,0,2)
38.08	2.3634	100.0	(2,-2,2)
39.89	2.2599	1.2	(1,0,4)
39.92	2.2585	1.6	(1,-2,3)
42.98	2.1044	1.9	(2,0,3)
43.37	2.0865	1.6	(2,-2,3)
43.37	2.0865	1.6	(0,2,3)
45.30	2.0017	1.4	(3,-2,1)
45.67	1.9867	1.6	(0,0,5)
49.66	1.8357	6.9	(2,0,4)

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Energy Properties

Formation Energy/atom

0.20707

eV/atom

Energy/atom

-2.31672

eV/atom

Energy above Hull

0.2258

eV/atom

Uncorrected Energy

-2.3167

eV/atom

Volume/atom

20.91

Å³

c/a Ratio

1.5854

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1097

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009300

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)

aaacgmrv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027983

Reference Citation

The crystal structure and related material properties of Mg14VFe were obtained from the Materials Project database (MP-ID: mp-1027983, 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_Mg14VFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.26560799
_cell_length_b   6.17680048
_cell_length_c   9.93339335
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.53223659
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14VFe
_chemical_formula_sum   'Mg14 V1 Fe1'
_cell_volume   334.48978918
_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  0.16759670  0.33379785  0.62500000  1.0
  Mg  Mg1  1  0.16970963  0.83485432  0.62500000  1.0
  Mg  Mg2  1  0.66643570  0.33590593  0.12500000  1.0
  Mg  Mg3  1  0.66380849  0.33071319  0.62500000  1.0
  Mg  Mg4  1  0.66643570  0.83052877  0.12500000  1.0
  Mg  Mg5  1  0.66380849  0.83309430  0.62500000  1.0
  Mg  Mg6  1  0.32585250  0.16737066  0.35762891  1.0
  Mg  Mg7  1  0.32585250  0.16737066  0.89237109  1.0
  Mg  Mg8  1  0.32585250  0.65848284  0.35762891  1.0
  Mg  Mg9  1  0.32585250  0.65848284  0.89237109  1.0
  Mg  Mg10  1  0.84851465  0.17425783  0.36213427  1.0
  Mg  Mg11  1  0.84851465  0.17425783  0.88786573  1.0
  Mg  Mg12  1  0.84172828  0.67086464  0.37338539  1.0
  Mg  Mg13  1  0.84172828  0.67086464  0.87661461  1.0
  V  V14  1  0.15766649  0.82883275  0.12500000  1.0
  Fe  Fe15  1  0.16064292  0.33032096  0.12500000  1.0

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