Mg14VNi

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1028397 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14VNi

MP-ID

mp-1028397

Elements

Sites

Density

2.2222

g/cm³

Volume

336.19

Å³

Cell a

6.2772

Cell b

6.2610

Cell c

9.8688

α Angle

90.00

β Angle

90.00

γ Angle

119.91

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
8.96	9.8688	62.1	(0,0,1)
16.29	5.4409	14.7	(1,0,0)
16.33	5.4269	1.4	(1,-1,0)
17.98	4.9344	9.2	(0,0,2)
18.62	4.7648	17.4	(1,0,1)
18.66	4.7553	1.9	(1,-1,1)
24.35	3.6551	5.6	(1,0,2)
28.51	3.1305	2.7	(1,-2,0)
29.94	2.9840	3.6	(1,-2,1)
31.79	2.8151	3.0	(1,0,3)
32.92	2.7205	24.5	(2,0,0)
33.01	2.7134	52.6	(2,-2,0)
33.91	2.6434	3.1	(1,-2,2)
34.19	2.6226	2.4	(2,0,1)
34.27	2.6163	5.2	(2,-2,1)
36.42	2.4672	69.4	(0,0,4)
37.76	2.3824	100.0	(2,0,2)
37.84	2.3777	97.5	(2,-2,2)
37.84	2.3777	97.5	(0,2,2)
39.75	2.2678	3.8	(1,-2,3)
40.13	2.2470	2.6	(1,0,4)
43.15	2.0964	4.2	(2,0,3)
43.22	2.0932	7.7	(2,-2,3)
45.10	2.0104	3.3	(3,-2,1)

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Energy Properties

Formation Energy/atom

0.12085

eV/atom

Energy/atom

-2.23481

eV/atom

Energy above Hull

0.1530

eV/atom

Uncorrected Energy

-2.2348

eV/atom

Volume/atom

21.01

Å³

c/a Ratio

1.5722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.8009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008330

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

0.6638

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.664%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1600

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.107

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgnht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028397

Reference Citation

The crystal structure and related material properties of Mg14VNi were obtained from the Materials Project database (MP-ID: mp-1028397, 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_Mg14VNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27724427
_cell_length_b   6.26100730
_cell_length_c   9.86879373
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.91447668
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14VNi
_chemical_formula_sum   'Mg14 V1 Ni1'
_cell_volume   336.18750535
_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  0.16906815  0.33453357  0.62500000  1.0
  Mg  Mg1  1  0.17148172  0.83574036  0.62500000  1.0
  Mg  Mg2  1  0.67000698  0.34035102  0.12500000  1.0
  Mg  Mg3  1  0.66433645  0.33073978  0.62500000  1.0
  Mg  Mg4  1  0.67000698  0.82965495  0.12500000  1.0
  Mg  Mg5  1  0.66433645  0.83359567  0.62500000  1.0
  Mg  Mg6  1  0.32348449  0.16571633  0.35537407  1.0
  Mg  Mg7  1  0.32348449  0.16571633  0.89462593  1.0
  Mg  Mg8  1  0.32348449  0.65776916  0.35537407  1.0
  Mg  Mg9  1  0.32348449  0.65776916  0.89462593  1.0
  Mg  Mg10  1  0.84752419  0.17376259  0.36060622  1.0
  Mg  Mg11  1  0.84752419  0.17376259  0.88939378  1.0
  Mg  Mg12  1  0.84109177  0.67054638  0.37389779  1.0
  Mg  Mg13  1  0.84109177  0.67054638  0.87610221  1.0
  V  V14  1  0.15565517  0.82782709  0.12500000  1.0
  Ni  Ni15  1  0.16393824  0.33196862  0.12500000  1.0

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