Zr8CrSi16Mo11
High-Entropy Materials HEAMP-ID: mp-3296905 · Space group: C2 (#5)
Basic Information
Formula
Zr8CrSi16Mo11
MP-ID
mp-3296905
Elements
4
Sites
36
Density
6.7684
g/cm³
Volume
560.96
ų
Cell a
6.7220
Å
Cell b
6.7220
Å
Cell c
12.4148
Å
α Angle
90.02
°
β Angle
89.98
°
γ Angle
90.19
°
Space Group
C2
Point Group
2
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 7.12 | 12.4148 | 2.8 | (0,0,1) |
| 13.17 | 6.7220 | 1.6 | (1,0,0) |
| 14.99 | 5.9121 | 1.2 | (1,0,1) |
| 14.99 | 5.9101 | 4.5 | (1,0,-1) |
| 18.70 | 4.7452 | 2.9 | (1,1,0) |
| 19.46 | 4.5613 | 1.4 | (1,0,2) |
| 19.47 | 4.5595 | 1.4 | (1,0,-2) |
| 20.03 | 4.4324 | 1.1 | (1,1,1) |
| 23.54 | 3.7789 | 1.4 | (1,-1,2) |
| 23.56 | 3.7769 | 1.5 | (1,-1,-2) |
| 23.60 | 3.7698 | 4.0 | (1,1,2) |
| 25.28 | 3.5234 | 1.1 | (1,0,-3) |
| 26.52 | 3.3610 | 3.7 | (2,0,0) |
| 27.49 | 3.2445 | 14.3 | (2,0,1) |
| 27.50 | 3.2439 | 12.1 | (2,0,-1) |
| 28.57 | 3.1242 | 14.9 | (1,-1,3) |
| 28.59 | 3.1225 | 22.2 | (1,-1,-3) |
| 28.62 | 3.1188 | 30.2 | (1,1,3) |
| 29.68 | 3.0102 | 6.3 | (2,-1,0) |
| 29.76 | 3.0021 | 3.9 | (2,1,0) |
| 30.23 | 2.9560 | 51.6 | (2,0,2) |
| 30.24 | 2.9551 | 40.3 | (2,0,-2) |
| 30.55 | 2.9258 | 10.2 | (2,-1,1) |
| 30.56 | 2.9251 | 8.0 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.70206
eV/atom
Energy/atom
-18.04217
eV/atom
Energy above Hull
0.0010
eV/atom
Uncorrected Energy
-18.0422
eV/atom
Volume/atom
15.58
ų
c/a Ratio
1.8469
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.2880
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000510
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
1.1565
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.6149
J/mol·K
Ω Parameter
0.4711
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.685%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3026
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-44.247
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8342
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296905
Reference Citation
The crystal structure and related material properties of Zr8CrSi16Mo11 were obtained from the Materials Project database (MP-ID: mp-3296905, 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_Zr8CrSi16Mo11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.72200647
_cell_length_b 6.72200662
_cell_length_c 12.41478021
_cell_angle_alpha 90.02271521
_cell_angle_beta 89.97728196
_cell_angle_gamma 90.19342099
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr8CrSi16Mo11
_chemical_formula_sum 'Zr8 Cr1 Si16 Mo11'
_cell_volume 560.96317720
_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 0.00397739 0.66223221 0.03273357 1.0
Zr Zr1 1 0.99445019 0.33818143 0.53331488 1.0
Zr Zr2 1 0.66223221 0.00397739 0.96726643 1.0
Zr Zr3 1 0.15948254 0.49772854 0.78254186 1.0
Zr Zr4 1 0.83994574 0.50634078 0.28334049 1.0
Zr Zr5 1 0.49772854 0.15948254 0.21745814 1.0
Zr Zr6 1 0.50634078 0.83994574 0.71665951 1.0
Zr Zr7 1 0.33818143 0.99445019 0.46668512 1.0
Cr Cr8 1 0.33008598 0.33008598 1.00000000 1.0
Si Si9 1 0.03774877 0.71221066 0.43656072 1.0
Si Si10 1 0.96076477 0.29218104 0.93522091 1.0
Si Si11 1 0.71221066 0.03774877 0.56343928 1.0
Si Si12 1 0.21219086 0.46084663 0.18538852 1.0
Si Si13 1 0.78776303 0.53882468 0.68633243 1.0
Si Si14 1 0.46084663 0.21219086 0.81461148 1.0
Si Si15 1 0.53882468 0.78776303 0.31366757 1.0
Si Si16 1 0.29218104 0.96076477 0.06477909 1.0
Si Si17 1 0.87359914 0.79599738 0.82055847 1.0
Si Si18 1 0.12540040 0.20463140 0.31946376 1.0
Si Si19 1 0.79599738 0.87359914 0.17944153 1.0
Si Si20 1 0.29612510 0.62462247 0.57016704 1.0
Si Si21 1 0.70571703 0.37285301 0.06967989 1.0
Si Si22 1 0.62462247 0.29612510 0.42983296 1.0
Si Si23 1 0.37285301 0.70571703 0.93032011 1.0
Si Si24 1 0.20463140 0.12540040 0.68053624 1.0
Mo Mo25 1 0.33235032 0.49378585 0.37797373 1.0
Mo Mo26 1 0.83381960 0.00781754 0.37056590 1.0
Mo Mo27 1 0.99833223 0.16529000 0.12518828 1.0
Mo Mo28 1 0.00781754 0.83381960 0.62943410 1.0
Mo Mo29 1 0.65963356 0.50450753 0.87922952 1.0
Mo Mo30 1 0.49378585 0.33235032 0.62202627 1.0
Mo Mo31 1 0.50450753 0.65963356 0.12077048 1.0
Mo Mo32 1 0.16529000 0.99833223 0.87481172 1.0
Mo Mo33 1 0.66955503 0.66955503 0.50000000 1.0
Mo Mo34 1 0.83139070 0.16961349 0.74910218 1.0
Mo Mo35 1 0.16961349 0.83139070 0.25089782 1.0
