Mg14VCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027820 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14VCu

MP-ID

mp-1027820

Elements

Sites

Density

2.2346

g/cm³

Volume

337.93

Å³

Cell a

6.2488

Cell b

6.2488

Cell c

9.9931

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
8.85	9.9931	1.5	(0,0,0,1)
16.38	5.4116	20.3	(1,0,-1,0)
17.75	4.9966	4.6	(0,0,0,2)
18.65	4.7587	1.7	(1,0,-1,1)
24.24	3.6711	10.5	(1,0,-1,2)
28.57	3.1244	4.4	(2,-1,-1,0)
33.11	2.7058	38.4	(2,0,-2,0)
33.84	2.6491	5.4	(2,-1,-1,2)
35.95	2.4983	38.3	(0,0,0,4)
37.81	2.3793	100.0	(2,0,-2,2)
37.81	2.3793	50.0	(0,2,-2,2)
39.74	2.2682	4.2	(1,0,-1,4)
44.28	2.0454	1.5	(3,-1,-2,0)
46.54	1.9512	1.4	(1,1,-2,4)
48.07	1.8929	5.7	(3,-1,-2,2)
49.67	1.8355	23.2	(2,0,-2,4)
54.05	1.6967	1.5	(3,0,-3,2)
58.30	1.5826	1.2	(3,-1,-2,4)
59.14	1.5622	8.3	(4,-2,-2,0)
59.14	1.5622	16.6	(2,2,-4,0)
65.85	1.4184	26.6	(2,0,-2,6)
69.48	1.3529	2.6	(4,0,-4,0)
69.48	1.3529	1.3	(0,4,-4,0)
71.19	1.3246	27.3	(4,-2,-2,4)

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Energy Properties

Formation Energy/atom

0.12102

eV/atom

Energy/atom

-2.12958

eV/atom

Energy above Hull

0.1395

eV/atom

Uncorrected Energy

-2.1296

eV/atom

Volume/atom

21.12

Å³

c/a Ratio

1.5992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7060

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008010

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

1.1136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.171%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1579

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.560

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmlo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027820

Reference Citation

The crystal structure and related material properties of Mg14VCu were obtained from the Materials Project database (MP-ID: mp-1027820, 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_Mg14VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24882553
_cell_length_b   6.24882504
_cell_length_c   9.99310920
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14VCu
_chemical_formula_sum   'Mg14 V1 Cu1'
_cell_volume   337.93098797
_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  0.16488843  0.83244372  0.12500000  1.0
  Mg  Mg1  1  0.17038388  0.83519144  0.62500000  1.0
  Mg  Mg2  1  0.66755628  0.33511157  0.12500000  1.0
  Mg  Mg3  1  0.66480856  0.32961612  0.62500000  1.0
  Mg  Mg4  1  0.66755628  0.83244372  0.12500000  1.0
  Mg  Mg5  1  0.66480856  0.83519144  0.62500000  1.0
  Mg  Mg6  1  0.32687173  0.17312827  0.37146211  1.0
  Mg  Mg7  1  0.32687173  0.17312827  0.87853789  1.0
  Mg  Mg8  1  0.32687173  0.65374445  0.37146211  1.0
  Mg  Mg9  1  0.32687173  0.65374445  0.87853789  1.0
  Mg  Mg10  1  0.84625555  0.17312827  0.37146211  1.0
  Mg  Mg11  1  0.84625555  0.17312827  0.87853789  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37715883  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87284117  1.0
  V  V14  1  0.16666700  0.33333300  0.62500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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