Mg6VMo
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1021710 · Space group: Amm2 (#38)
Basic Information
Formula
Mg6VMo
MP-ID
mp-1021710
Elements
3
Sites
16
Density
3.0815
g/cm³
Volume
315.46
ų
Cell a
4.9340
Å
Cell b
5.8663
Å
Cell c
10.8992
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 |
|---|---|---|---|
| 16.27 | 5.4496 | 41.3 | (0,0,2) |
| 17.17 | 5.1656 | 14.6 | (0,1,1) |
| 17.98 | 4.9340 | 27.2 | (1,0,0) |
| 24.34 | 3.6576 | 21.6 | (1,0,2) |
| 24.96 | 3.5679 | 10.9 | (1,1,1) |
| 28.91 | 3.0887 | 4.0 | (0,1,3) |
| 30.48 | 2.9331 | 7.4 | (0,2,0) |
| 32.87 | 2.7248 | 13.0 | (0,0,4) |
| 34.25 | 2.6180 | 5.3 | (1,1,3) |
| 34.73 | 2.5828 | 39.0 | (0,2,2) |
| 35.61 | 2.5213 | 9.5 | (1,2,0) |
| 36.42 | 2.4670 | 44.0 | (2,0,0) |
| 37.71 | 2.3852 | 69.3 | (1,0,4) |
| 39.38 | 2.2882 | 100.0 | (1,2,2) |
| 40.12 | 2.2474 | 8.1 | (2,0,2) |
| 40.52 | 2.2261 | 3.5 | (2,1,1) |
| 44.33 | 2.0433 | 1.2 | (0,1,5) |
| 45.43 | 1.9963 | 3.5 | (0,2,4) |
| 47.15 | 1.9276 | 2.1 | (2,1,3) |
| 48.20 | 1.8880 | 3.8 | (2,2,0) |
| 48.20 | 1.8878 | 2.2 | (1,1,5) |
| 49.24 | 1.8506 | 9.4 | (1,2,4) |
| 49.86 | 1.8288 | 7.6 | (2,0,4) |
| 50.22 | 1.8165 | 1.4 | (0,0,6) |
Energy Properties
Formation Energy/atom
0.34089
eV/atom
Energy/atom
-3.37315
eV/atom
Energy above Hull
0.3663
eV/atom
Uncorrected Energy
-3.3732
eV/atom
Volume/atom
19.72
ų
c/a Ratio
2.2090
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.6023
μB
Mag. Ordering
FiM
Mag. Sites
2
Magnetization/Volume
0.011420
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
1.8657
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
6.652%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2859
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.350
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.629
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-1021710
Reference Citation
The crystal structure and related material properties of Mg6VMo were obtained from the Materials Project database (MP-ID: mp-1021710, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Mg6VMo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.93396200
_cell_length_b 5.86624900
_cell_length_c 10.89919300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6VMo
_chemical_formula_sum 'Mg12 V2 Mo2'
_cell_volume 315.46460348
_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 0.75046600 0.92218900 1.0
Mg Mg1 1 0.50000000 0.24953400 0.92218900 1.0
Mg Mg2 1 0.00000000 0.24527300 0.58518300 1.0
Mg Mg3 1 0.00000000 0.75472700 0.58518300 1.0
Mg Mg4 1 0.00000000 0.50000000 0.82026300 1.0
Mg Mg5 1 0.00000000 0.00000000 0.81967000 1.0
Mg Mg6 1 0.50000000 0.25046600 0.42218900 1.0
Mg Mg7 1 0.50000000 0.74953400 0.42218900 1.0
Mg Mg8 1 0.00000000 0.74527300 0.08518300 1.0
Mg Mg9 1 0.00000000 0.25472700 0.08518300 1.0
Mg Mg10 1 0.00000000 0.00000000 0.32026300 1.0
Mg Mg11 1 0.00000000 0.50000000 0.31967000 1.0
V V12 1 0.50000000 0.50000000 0.67089800 1.0
V V13 1 0.50000000 0.00000000 0.17089800 1.0
Mo Mo14 1 0.50000000 0.00000000 0.67441900 1.0
Mo Mo15 1 0.50000000 0.50000000 0.17441900 1.0
