Zr8Si16Mo11W
High-Entropy Materials HEAMP-ID: mp-3292296 · Space group: Pm (#6)
Basic Information
Formula
Zr8Si16Mo11W
MP-ID
mp-3292296
Elements
4
Sites
36
Density
7.1459
g/cm³
Volume
561.97
ų
Cell a
6.6038
Å
Cell b
6.7613
Å
Cell c
12.5861
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.04
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.02 | 12.5861 | 10.5 | (0,0,1) |
| 13.09 | 6.7613 | 2.9 | (0,1,0) |
| 13.41 | 6.6038 | 3.0 | (1,0,0) |
| 14.07 | 6.2931 | 17.8 | (0,0,2) |
| 14.87 | 5.9562 | 9.5 | (0,1,1) |
| 15.15 | 5.8477 | 4.4 | (1,0,1) |
| 18.78 | 4.7258 | 4.6 | (1,-1,0) |
| 18.79 | 4.7228 | 4.3 | (1,1,0) |
| 19.27 | 4.6065 | 2.4 | (0,1,2) |
| 19.48 | 4.5558 | 2.2 | (1,0,2) |
| 20.07 | 4.4242 | 5.5 | (1,-1,1) |
| 20.08 | 4.4218 | 5.3 | (1,1,1) |
| 21.18 | 4.1954 | 1.0 | (0,0,3) |
| 23.54 | 3.7789 | 11.8 | (1,-1,2) |
| 23.55 | 3.7774 | 11.3 | (1,1,2) |
| 24.98 | 3.5649 | 2.2 | (0,1,3) |
| 25.15 | 3.5412 | 1.2 | (1,0,3) |
| 26.36 | 3.3806 | 1.4 | (0,2,0) |
| 27.32 | 3.2649 | 1.1 | (0,2,1) |
| 28.36 | 3.1465 | 19.2 | (0,0,4) |
| 28.45 | 3.1374 | 28.7 | (1,-1,3) |
| 28.46 | 3.1365 | 29.4 | (1,1,3) |
| 29.68 | 3.0100 | 16.6 | (1,-2,0) |
| 29.70 | 3.0085 | 11.8 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.71959
eV/atom
Energy/atom
-19.06787
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.0679
eV/atom
Volume/atom
15.61
ų
c/a Ratio
1.9059
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
μB
Mag. Ordering
NM
Mag. Sites
0
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
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
0.4907
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.653%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3123
smaller = more stable mixing
VEC
4.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-43.309
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-3292296
Reference Citation
The crystal structure and related material properties of Zr8Si16Mo11W were obtained from the Materials Project database (MP-ID: mp-3292296, 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_Zr8Si16Mo11W
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.60377042
_cell_length_b 6.76127134
_cell_length_c 12.58611006
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.03577396
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr8Si16Mo11W
_chemical_formula_sum 'Zr8 Si16 Mo11 W1'
_cell_volume 561.96824110
_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 0.99539777 0.16968554 0.09405593 1.0
Zr Zr1 1 0.00538580 0.82930845 0.90547319 1.0
Zr Zr2 1 0.50305704 0.66951663 0.90514609 1.0
Zr Zr3 1 0.00538580 0.82930845 0.59452681 1.0
Zr Zr4 1 0.49556030 0.32982158 0.09445043 1.0
Zr Zr5 1 0.99539777 0.16968554 0.40594407 1.0
Zr Zr6 1 0.49556030 0.32982158 0.40554957 1.0
Zr Zr7 1 0.50305704 0.66951663 0.59485391 1.0
Si Si8 1 0.03297266 0.12303822 0.75000000 1.0
Si Si9 1 0.96625373 0.87560247 0.25000000 1.0
Si Si10 1 0.46624078 0.62507454 0.25000000 1.0
Si Si11 1 0.53496071 0.37413421 0.75000000 1.0
Si Si12 1 0.29865477 0.86607498 0.75000000 1.0
Si Si13 1 0.70208301 0.13419657 0.25000000 1.0
Si Si14 1 0.20157724 0.36576878 0.25000000 1.0
Si Si15 1 0.79755868 0.63539090 0.75000000 1.0
Si Si16 1 0.16513175 0.45847697 0.54236485 1.0
Si Si17 1 0.83498036 0.54175764 0.45694420 1.0
Si Si18 1 0.33522592 0.95848749 0.45696387 1.0
Si Si19 1 0.83498036 0.54175764 0.04305580 1.0
Si Si20 1 0.66488718 0.04159151 0.54357363 1.0
Si Si21 1 0.16513175 0.45847697 0.95763515 1.0
Si Si22 1 0.66488718 0.04159151 0.95642637 1.0
Si Si23 1 0.33522592 0.95848749 0.04303613 1.0
Mo Mo24 1 0.83323592 0.48833588 0.25000000 1.0
Mo Mo25 1 0.33339306 0.01225588 0.25000000 1.0
Mo Mo26 1 0.66654118 0.98811681 0.75000000 1.0
Mo Mo27 1 0.32994587 0.16586608 0.62357302 1.0
Mo Mo28 1 0.66883211 0.83488376 0.37668150 1.0
Mo Mo29 1 0.16878351 0.66564798 0.37652919 1.0
Mo Mo30 1 0.66883211 0.83488376 0.12331850 1.0
Mo Mo31 1 0.83300511 0.33578821 0.62361874 1.0
Mo Mo32 1 0.32994587 0.16586608 0.87642698 1.0
Mo Mo33 1 0.83300511 0.33578821 0.87638126 1.0
Mo Mo34 1 0.16878351 0.66564798 0.12347081 1.0
W W35 1 0.16614185 0.51034606 0.75000000 1.0
