Zr8V9Si16Mo3
High-Entropy Materials HEAMP-ID: mp-3294280 · Space group: C2 (#5)
Basic Information
Formula
Zr8V9Si16Mo3
MP-ID
mp-3294280
Elements
4
Sites
36
Density
5.8938
g/cm³
Volume
542.49
ų
Cell a
6.6387
Å
Cell b
6.6387
Å
Cell c
12.3090
Å
α Angle
89.98
°
β Angle
90.02
°
γ Angle
90.08
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
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 |
|---|---|---|---|
| 7.18 | 12.3090 | 4.0 | (0,0,1) |
| 13.34 | 6.6387 | 2.3 | (1,0,0) |
| 15.16 | 5.8440 | 1.9 | (1,0,-1) |
| 15.17 | 5.8421 | 6.5 | (1,0,1) |
| 18.89 | 4.6976 | 5.0 | (1,-1,0) |
| 18.92 | 4.6909 | 1.5 | (1,1,0) |
| 19.67 | 4.5142 | 1.2 | (1,0,-2) |
| 20.23 | 4.3897 | 17.5 | (1,-1,-1) |
| 20.24 | 4.3881 | 7.7 | (1,-1,1) |
| 20.26 | 4.3834 | 16.4 | (1,1,1) |
| 23.82 | 3.7351 | 1.4 | (1,-1,-2) |
| 23.84 | 3.7332 | 1.5 | (1,-1,2) |
| 23.85 | 3.7308 | 5.1 | (1,1,2) |
| 25.53 | 3.4896 | 1.4 | (1,0,3) |
| 27.83 | 3.2052 | 1.3 | (0,2,1) |
| 27.83 | 3.2052 | 1.3 | (2,0,-1) |
| 27.84 | 3.2046 | 1.7 | (2,0,1) |
| 28.88 | 3.0911 | 5.0 | (1,-1,-3) |
| 28.90 | 3.0894 | 10.3 | (1,-1,3) |
| 28.91 | 3.0883 | 10.3 | (1,1,3) |
| 29.02 | 3.0773 | 18.2 | (0,0,4) |
| 30.08 | 2.9706 | 4.9 | (2,-1,0) |
| 30.12 | 2.9672 | 3.0 | (2,1,0) |
| 30.60 | 2.9220 | 17.4 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-0.80528
eV/atom
Energy/atom
-15.45530
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.4553
eV/atom
Volume/atom
15.07
ų
c/a Ratio
1.8541
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2202
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000410
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.4089
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.591%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2575
smaller = more stable mixing
VEC
4.417
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-51.012
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294280
Reference Citation
The crystal structure and related material properties of Zr8V9Si16Mo3 were obtained from the Materials Project database (MP-ID: mp-3294280, 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_Zr8V9Si16Mo3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.63870826
_cell_length_b 6.63870894
_cell_length_c 12.30900063
_cell_angle_alpha 89.97792884
_cell_angle_beta 90.02207323
_cell_angle_gamma 90.08195890
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr8V9Si16Mo3
_chemical_formula_sum 'Zr8 V9 Si16 Mo3'
_cell_volume 542.48720298
_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
Zr Zr0 1 0.00331877 0.66367677 0.03011709 1.0
Zr Zr1 1 0.83675559 0.50281362 0.28075227 1.0
Zr Zr2 1 0.16267858 0.49658513 0.77984442 1.0
Zr Zr3 1 0.50281362 0.83675559 0.71924773 1.0
Zr Zr4 1 0.49658513 0.16267858 0.22015558 1.0
Zr Zr5 1 0.99599855 0.33716286 0.53029687 1.0
Zr Zr6 1 0.66367677 0.00331877 0.96988291 1.0
Zr Zr7 1 0.33716286 0.99599855 0.46970313 1.0
V V8 1 0.66499823 0.66499823 0.50000000 1.0
V V9 1 0.00172144 0.16277574 0.12733372 1.0
V V10 1 0.34080974 0.50309810 0.37823841 1.0
V V11 1 0.66379664 0.49768726 0.87647794 1.0
V V12 1 0.50309810 0.34080974 0.62176159 1.0
V V13 1 0.49768726 0.66379664 0.12352206 1.0
V V14 1 0.99529460 0.83705409 0.62544526 1.0
V V15 1 0.16277574 0.00172144 0.87266628 1.0
V V16 1 0.83705409 0.99529460 0.37455474 1.0
Si Si17 1 0.28933912 0.96076162 0.06309959 1.0
Si Si18 1 0.54118661 0.78819282 0.31480159 1.0
Si Si19 1 0.46048904 0.21087920 0.81267453 1.0
Si Si20 1 0.78819282 0.54118661 0.68519841 1.0
Si Si21 1 0.21087920 0.46048904 0.18732547 1.0
Si Si22 1 0.70884733 0.03774778 0.56314485 1.0
Si Si23 1 0.96076162 0.28933912 0.93690041 1.0
Si Si24 1 0.03774778 0.70884733 0.43685515 1.0
Si Si25 1 0.70737153 0.37728059 0.07147336 1.0
Si Si26 1 0.12367810 0.20750023 0.32178752 1.0
Si Si27 1 0.87677348 0.79200481 0.82077780 1.0
Si Si28 1 0.20750023 0.12367810 0.67821248 1.0
Si Si29 1 0.79200481 0.87677348 0.17922220 1.0
Si Si30 1 0.29273862 0.62439955 0.57058575 1.0
Si Si31 1 0.37728059 0.70737153 0.92852664 1.0
Si Si32 1 0.62439955 0.29273862 0.42941425 1.0
Mo Mo33 1 0.33366237 0.33366237 0.00000000 1.0
Mo Mo34 1 0.16646320 0.83445731 0.24992609 1.0
Mo Mo35 1 0.83445731 0.16646320 0.75007391 1.0
