Zr6Co16Si7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-672680 · Space group: Fm-3m (#225)
Basic Information
Formula
Zr6Co16Si7
MP-ID
mp-672680
Elements
3
Sites
29
Density
7.6164
g/cm³
Volume
367.77
ų
Cell a
8.0420
Å
Cell b
8.0420
Å
Cell c
8.0420
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 13.48 | 6.5663 | 1.9 | (1,1,1) |
| 13.48 | 6.5663 | 1.8 | (1,0,0) |
| 13.48 | 6.5663 | 3.7 | (0,1,0) |
| 15.58 | 5.6866 | 14.1 | (1,0,1) |
| 15.58 | 5.6866 | 7.1 | (1,1,0) |
| 27.16 | 3.2832 | 45.9 | (2,2,2) |
| 27.16 | 3.2831 | 45.8 | (2,0,0) |
| 27.16 | 3.2831 | 45.9 | (0,0,2) |
| 27.16 | 3.2831 | 45.9 | (0,2,0) |
| 34.37 | 2.6092 | 4.6 | (2,2,3) |
| 34.37 | 2.6092 | 4.6 | (3,2,2) |
| 34.37 | 2.6092 | 4.6 | (2,3,2) |
| 34.37 | 2.6092 | 4.6 | (1,1,3) |
| 34.37 | 2.6092 | 4.6 | (3,1,1) |
| 34.37 | 2.6092 | 4.6 | (1,3,1) |
| 34.37 | 2.6092 | 4.6 | (2,-1,0) |
| 34.37 | 2.6092 | 4.6 | (1,-2,0) |
| 34.37 | 2.6092 | 4.6 | (2,0,-1) |
| 34.37 | 2.6092 | 4.6 | (1,0,-2) |
| 34.37 | 2.6092 | 4.6 | (0,1,-2) |
| 34.37 | 2.6092 | 4.6 | (0,2,-1) |
| 35.29 | 2.5431 | 8.2 | (2,1,3) |
| 35.29 | 2.5431 | 4.1 | (3,1,2) |
| 35.29 | 2.5431 | 4.1 | (1,3,2) |
Energy Properties
Formation Energy/atom
-0.63661
eV/atom
Energy/atom
-7.65034
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.7381
eV/atom
Volume/atom
12.68
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0002
μB
Mag. Ordering
AFM
Mag. Sites
16
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.552
Element Family
3d-TM
Solute Fraction
0.448
Interstitial Fraction
0.241
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9972
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2906
J/mol·K
Ω Parameter
0.3002
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.906%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2254
smaller = more stable mixing
VEC
6.759
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-50.350
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9077
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.706
Family
Co-based Alloy
Matrix Element
Co · 0.552
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672680
Reference Citation
The crystal structure and related material properties of Zr6Co16Si7 were obtained from the Materials Project database (MP-ID: mp-672680, 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_Zr6Co16Si7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04202370
_cell_length_b 8.04201863
_cell_length_c 8.04203449
_cell_angle_alpha 59.99974338
_cell_angle_beta 59.99975769
_cell_angle_gamma 59.99988744
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Co16Si7
_chemical_formula_sum 'Zr6 Co16 Si7'
_cell_volume 367.77258310
_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 0.70895518 0.29104009 0.29104750 1.0
Zr Zr1 1 0.29105043 0.29103690 0.70895835 1.0
Zr Zr2 1 0.29104978 0.70896141 0.70895180 1.0
Zr Zr3 1 0.70894887 0.70896394 0.29104833 1.0
Zr Zr4 1 0.29104126 0.70896394 0.29103704 1.0
Zr Zr5 1 0.70895007 0.29104896 0.70895702 1.0
Co Co6 1 0.12005751 0.12006028 0.63981842 1.0
Co Co7 1 0.67344832 0.97965444 0.67344756 1.0
Co Co8 1 0.36017689 0.87993941 0.87993466 1.0
Co Co9 1 0.02034392 0.32655015 0.32655517 1.0
Co Co10 1 0.97965876 0.67344711 0.67344619 1.0
Co Co11 1 0.32655451 0.32654880 0.02034539 1.0
Co Co12 1 0.67344652 0.67344711 0.97965824 1.0
Co Co13 1 0.63981894 0.12005982 0.12005797 1.0
Co Co14 1 0.67344413 0.67344499 0.67344252 1.0
Co Co15 1 0.87993639 0.87994105 0.36017503 1.0
Co Co16 1 0.12005952 0.12006206 0.12006268 1.0
Co Co17 1 0.87993845 0.36017211 0.87993828 1.0
Co Co18 1 0.87994172 0.87994630 0.87993985 1.0
Co Co19 1 0.32655468 0.32654730 0.32655036 1.0
Co Co20 1 0.12006019 0.63981674 0.12006056 1.0
Co Co21 1 0.32655358 0.02034343 0.32655329 1.0
Si Si22 1 -0.00000361 0.50000774 -0.00000417 1.0
Si Si23 1 -0.00000264 0.99999493 0.50000777 1.0
Si Si24 1 0.00000328 0.99999899 0.00000145 1.0
Si Si25 1 0.50000363 0.50000367 0.00000060 1.0
Si Si26 1 0.50000347 0.00000013 0.50000378 1.0
Si Si27 1 0.50000703 0.99999474 -0.00000217 1.0
Si Si28 1 0.00000123 0.50000346 0.50000454 1.0
