Mg14VCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027824 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14VCu

MP-ID

mp-1027824

Elements

Sites

Density

2.2239

g/cm³

Volume

339.56

Å³

Cell a

6.2596

Cell b

6.2722

Cell c

9.9934

α Angle

90.00

β Angle

90.00

γ Angle

120.07

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
8.85	9.9934	29.6	(0,0,1)
16.36	5.4173	6.9	(1,0,0)
17.75	4.9967	4.8	(0,0,2)
18.60	4.7700	1.2	(1,-1,1)
18.63	4.7626	9.0	(1,0,1)
24.23	3.6729	3.5	(1,0,2)
28.46	3.1361	1.5	(1,-2,0)
29.86	2.9922	2.2	(1,-2,1)
31.53	2.8376	1.8	(1,0,3)
33.00	2.7141	12.8	(2,-2,0)
33.00	2.7141	12.8	(0,2,0)
33.07	2.7087	13.0	(2,0,0)
33.74	2.6563	1.8	(1,-2,2)
34.23	2.6192	2.9	(2,-2,1)
34.30	2.6143	1.5	(2,0,1)
35.95	2.4983	37.0	(0,0,4)
37.72	2.3850	100.0	(2,-2,2)
37.78	2.3813	49.3	(2,0,2)
39.46	2.2834	1.8	(1,-2,3)
39.73	2.2687	1.3	(1,0,4)
42.99	2.1041	1.7	(2,-2,3)
42.99	2.1041	1.7	(0,2,3)
43.04	2.1016	1.7	(2,0,3)
45.15	2.0081	1.7	(3,-2,1)

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Energy Properties

Formation Energy/atom

0.11962

eV/atom

Energy/atom

-2.13099

eV/atom

Energy above Hull

0.1381

eV/atom

Uncorrected Energy

-2.1310

eV/atom

Volume/atom

21.22

Å³

c/a Ratio

1.5965

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007970

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)

aaacgmls

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027824

Reference Citation

The crystal structure and related material properties of Mg14VCu were obtained from the Materials Project database (MP-ID: mp-1027824, 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   6.25959656
_cell_length_b   6.27222479
_cell_length_c   9.99336064
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.06676337
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14VCu
_chemical_formula_sum   'Mg14 V1 Cu1'
_cell_volume   339.56082798
_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  0.16880232  0.33440066  0.62500000  1.0
  Mg  Mg1  1  0.16997598  0.83498749  0.62500000  1.0
  Mg  Mg2  1  0.66923327  0.33948400  0.12500000  1.0
  Mg  Mg3  1  0.66478710  0.33179871  0.62500000  1.0
  Mg  Mg4  1  0.66923327  0.82974826  0.12500000  1.0
  Mg  Mg5  1  0.66478710  0.83298740  0.62500000  1.0
  Mg  Mg6  1  0.32560919  0.16376821  0.36046398  1.0
  Mg  Mg7  1  0.32560919  0.16376821  0.88953602  1.0
  Mg  Mg8  1  0.32560919  0.66184198  0.36046398  1.0
  Mg  Mg9  1  0.32560919  0.66184198  0.88953602  1.0
  Mg  Mg10  1  0.84042876  0.17021488  0.36574658  1.0
  Mg  Mg11  1  0.84042876  0.17021488  0.88425342  1.0
  Mg  Mg12  1  0.83967195  0.66983648  0.37243327  1.0
  Mg  Mg13  1  0.83967195  0.66983648  0.87756673  1.0
  V  V14  1  0.16276715  0.83138307  0.12500000  1.0
  Cu  Cu15  1  0.16777563  0.33388732  0.12500000  1.0

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