Mg6VSb
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021653 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6VSb
MP-ID
mp-1021653
Elements
3
Sites
16
Density
3.0509
g/cm³
Volume
346.74
ų
Cell a
5.1914
Å
Cell b
6.0871
Å
Cell c
10.9727
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.16 | 5.4864 | 37.1 | (0,0,2) |
| 16.66 | 5.3229 | 20.5 | (0,1,1) |
| 17.08 | 5.1914 | 32.7 | (1,0,0) |
| 23.59 | 3.7708 | 30.6 | (1,0,2) |
| 23.94 | 3.7165 | 21.6 | (1,1,1) |
| 28.47 | 3.1351 | 6.5 | (0,1,3) |
| 29.35 | 3.0436 | 8.8 | (0,2,0) |
| 32.64 | 2.7432 | 16.7 | (0,0,4) |
| 33.39 | 2.6837 | 8.6 | (1,1,3) |
| 33.68 | 2.6615 | 32.2 | (0,2,2) |
| 34.15 | 2.6256 | 11.6 | (1,2,0) |
| 34.56 | 2.5957 | 42.1 | (2,0,0) |
| 37.07 | 2.4254 | 54.8 | (1,0,4) |
| 37.99 | 2.3684 | 100.0 | (1,2,2) |
| 38.36 | 2.3463 | 8.4 | (2,0,2) |
| 38.59 | 2.3331 | 5.4 | (2,1,1) |
| 43.85 | 2.0645 | 2.5 | (0,1,5) |
| 44.46 | 2.0377 | 5.5 | (0,2,4) |
| 45.36 | 1.9994 | 3.8 | (2,1,3) |
| 45.46 | 1.9952 | 2.2 | (0,3,1) |
| 45.95 | 1.9750 | 5.0 | (2,2,0) |
| 47.39 | 1.9184 | 2.8 | (1,1,5) |
| 47.96 | 1.8968 | 8.7 | (1,2,4) |
| 48.27 | 1.8854 | 10.8 | (2,0,4) |
Energy Properties
Formation Energy/atom
0.06943
eV/atom
Energy/atom
-2.80504
eV/atom
Energy above Hull
0.2032
eV/atom
Uncorrected Energy
-2.7810
eV/atom
Volume/atom
21.67
ų
c/a Ratio
2.1137
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.6153
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.019080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
0.5293
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.000%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2524
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.457
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
1
Phase Tendency
SS
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.693
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1021653
Reference Citation
The crystal structure and related material properties of Mg6VSb were obtained from the Materials Project database (MP-ID: mp-1021653, 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_Mg6VSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.19134600
_cell_length_b 6.08709100
_cell_length_c 10.97273000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6VSb
_chemical_formula_sum 'Mg12 V2 Sb2'
_cell_volume 346.74041333
_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 0.74905500 0.91674200 1.0
Mg Mg1 1 0.50000000 0.25094500 0.91674200 1.0
Mg Mg2 1 0.00000000 0.25845500 0.58289300 1.0
Mg Mg3 1 0.00000000 0.74154500 0.58289300 1.0
Mg Mg4 1 0.00000000 0.50000000 0.83002500 1.0
Mg Mg5 1 0.00000000 0.00000000 0.83595400 1.0
Mg Mg6 1 0.50000000 0.24905500 0.41674200 1.0
Mg Mg7 1 0.50000000 0.75094500 0.41674200 1.0
Mg Mg8 1 0.00000000 0.75845500 0.08289300 1.0
Mg Mg9 1 0.00000000 0.24154500 0.08289300 1.0
Mg Mg10 1 0.00000000 0.00000000 0.33002500 1.0
Mg Mg11 1 0.00000000 0.50000000 0.33595400 1.0
V V12 1 0.50000000 0.50000000 0.66678700 1.0
V V13 1 0.50000000 0.00000000 0.16678700 1.0
Sb Sb14 1 0.50000000 0.00000000 0.66796200 1.0
Sb Sb15 1 0.50000000 0.50000000 0.16796200 1.0
