Mg6VCo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022103 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6VCo

MP-ID

mp-1022103

Elements

Sites

Density

2.7804

g/cm³

Volume

305.43

Å³

Cell a

4.8554

Cell b

5.8576

Cell c

10.7391

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.51	5.3695	23.0	(0,0,2)
17.24	5.1424	1.3	(0,1,1)
18.27	4.8554	14.1	(1,0,0)
24.72	3.6014	10.2	(1,0,2)
30.52	2.9288	3.9	(0,2,0)
33.37	2.6848	11.2	(0,0,4)
34.89	2.5712	35.2	(0,2,2)
35.81	2.5079	4.9	(1,2,0)
37.03	2.4277	43.3	(2,0,0)
38.31	2.3495	66.7	(1,0,4)
39.67	2.2723	100.0	(1,2,2)
40.79	2.2121	4.3	(2,0,2)
45.85	1.9791	1.6	(0,2,4)
48.72	1.8691	1.9	(2,2,0)
49.75	1.8327	5.2	(1,2,4)
50.70	1.8007	6.4	(2,0,4)
51.79	1.7652	21.3	(2,2,2)
54.65	1.6794	2.0	(1,0,6)
60.34	1.5340	1.2	(2,2,4)
60.63	1.5272	17.6	(0,2,6)
63.53	1.4644	8.1	(0,4,0)
63.90	1.4569	2.8	(1,2,6)
67.58	1.3861	11.2	(3,0,4)
68.50	1.3697	17.8	(3,2,2)

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Energy Properties

Formation Energy/atom

0.29482

eV/atom

Energy/atom

-2.95520

eV/atom

Energy above Hull

0.3378

eV/atom

Uncorrected Energy

-2.9552

eV/atom

Volume/atom

19.09

Å³

c/a Ratio

2.2118

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.4409

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.021090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4979

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2026

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-14.571

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeht

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022103

Reference Citation

The crystal structure and related material properties of Mg6VCo were obtained from the Materials Project database (MP-ID: mp-1022103, 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_Mg6VCo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85542000
_cell_length_b   5.85758100
_cell_length_c   10.73909000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6VCo
_chemical_formula_sum   'Mg12 V2 Co2'
_cell_volume   305.43062986
_cell_formula_units_Z   2
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  0.50000000  0.25056100  0.42102800  1.0
  Mg  Mg1  1  0.50000000  0.74943900  0.42102800  1.0
  Mg  Mg2  1  0.00000000  0.75285200  0.08509000  1.0
  Mg  Mg3  1  0.00000000  0.24714800  0.08509000  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.31844400  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32449500  1.0
  Mg  Mg6  1  0.50000000  0.75056100  0.92102800  1.0
  Mg  Mg7  1  0.50000000  0.24943900  0.92102800  1.0
  Mg  Mg8  1  0.00000000  0.25285200  0.58509000  1.0
  Mg  Mg9  1  0.00000000  0.74714800  0.58509000  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.81844400  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82449500  1.0
  V  V12  1  0.50000000  0.50000000  0.17300000  1.0
  V  V13  1  0.50000000  0.00000000  0.67300000  1.0
  Co  Co14  1  0.50000000  0.00000000  0.17182100  1.0
  Co  Co15  1  0.50000000  0.50000000  0.67182100  1.0

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