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Zn6HO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-985595 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula
Zn6HO6
MP-ID
mp-985595
Elements
3
Sites
52
Density
2.0337
g/cm³
Volume
1,598.59
ų
Cell a
6.6587
Å
Cell b
5.7706
Å
Cell c
41.6035
Å
α Angle
89.93
°
β Angle
89.96
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 2)
2θd (Å)Ihkl
2.12 41.6034 100.0 (0,0,1)
4.25 20.8017 3.5 (0,0,2)
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Energy Properties

Formation Energy/atom
-1.56460
eV/atom
Energy/atom
-4.69086
eV/atom
Energy above Hull
0.0989
eV/atom
Uncorrected Energy
-4.3738
eV/atom
Volume/atom
30.74
ų
c/a Ratio
6.2480

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0106
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.462
Element Family
3d-TM
Solute Fraction
0.538
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9110
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5742
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
44.167%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8648
smaller = more stable mixing
VEC
7.462
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8292
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.557
Family
Zn-based Alloy
Matrix Element
Zn · 0.462

Related Tasks

Related computation task IDs (1)
aaacebzn

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-985595
Reference Citation

The crystal structure and related material properties of Zn6HO6 were obtained from the Materials Project database (MP-ID: mp-985595, 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
Raw CIF Data 
# generated using pymatgen
data_Zn6HO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65865850
_cell_length_b   5.77060523
_cell_length_c   41.60345415
_cell_angle_alpha   89.92720420
_cell_angle_beta   89.95884414
_cell_angle_gamma   89.99547632
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn6HO6
_chemical_formula_sum   'Zn24 H4 O24'
_cell_volume   1598.58978201
_cell_formula_units_Z   4
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
  Zn  Zn0  1  0.00148173  0.33307082  0.14263381  1.0
  Zn  Zn1  1  0.50150072  0.33302607  0.14262752  1.0
  Zn  Zn2  1  0.25148001  0.83329738  0.14243179  1.0
  Zn  Zn3  1  0.75146249  0.83330839  0.14242890  1.0
  Zn  Zn4  1  0.25135793  0.16654432  0.20656604  1.0
  Zn  Zn5  1  0.75150185  0.16653136  0.20656605  1.0
  Zn  Zn6  1  0.00147268  0.66662940  0.20653369  1.0
  Zn  Zn7  1  0.50148207  0.66676357  0.20656495  1.0
  Zn  Zn8  1  0.00138591  0.33314190  0.26987860  1.0
  Zn  Zn9  1  0.50137170  0.33252252  0.26966066  1.0
  Zn  Zn10  1  0.25085828  0.83326640  0.26960805  1.0
  Zn  Zn11  1  0.75181872  0.83327338  0.26961043  1.0
  Zn  Zn12  1  0.25084791  0.16382440  0.33268903  1.0
  Zn  Zn13  1  0.75018128  0.16380800  0.33269146  1.0
  Zn  Zn14  1  0.00052359  0.66510866  0.33277887  1.0
  Zn  Zn15  1  0.50053623  0.66493424  0.33180991  1.0
  Zn  Zn16  1  0.00014331  0.33028843  0.39422891  1.0
  Zn  Zn17  1  0.50014333  0.33813356  0.39494906  1.0
  Zn  Zn18  1  0.25380477  0.82883381  0.39542729  1.0
  Zn  Zn19  1  0.74653762  0.82879554  0.39543368  1.0
  Zn  Zn20  1  0.25429783  0.16346794  0.45246506  1.0
  Zn  Zn21  1  0.74576714  0.16347132  0.45247064  1.0
  Zn  Zn22  1  0.00006492  0.66374593  0.45290465  1.0
  Zn  Zn23  1  0.50001014  0.66661194  0.46216758  1.0
  H  H24  1  0.25142781  0.16900571  0.09962577  1.0
  H  H25  1  0.75170277  0.16900398  0.09961781  1.0
  H  H26  1  0.00157196  0.66433833  0.09961380  1.0
  H  H27  1  0.50153670  0.66436921  0.09961033  1.0
  O  O28  1  0.25154906  0.16733848  0.12337068  1.0
  O  O29  1  0.75164576  0.16733287  0.12336846  1.0
  O  O30  1  0.00156424  0.66592053  0.12335671  1.0
  O  O31  1  0.50155608  0.66592412  0.12335514  1.0
  O  O32  1  0.00152412  0.33352935  0.18956984  1.0
  O  O33  1  0.50153162  0.33353604  0.18957956  1.0
  O  O34  1  0.25155274  0.83361846  0.18943585  1.0
  O  O35  1  0.75156700  0.83361964  0.18943310  1.0
  O  O36  1  0.25115151  0.16659367  0.25443196  1.0
  O  O37  1  0.75181038  0.16658913  0.25443182  1.0
  O  O38  1  0.50144744  0.66637028  0.25447103  1.0
  O  O39  1  0.00144092  0.66586765  0.25439347  1.0
  O  O40  1  0.00058972  0.33162034  0.31866745  1.0
  O  O41  1  0.50060073  0.33035177  0.31832197  1.0
  O  O42  1  0.24960325  0.83184621  0.31823072  1.0
  O  O43  1  0.75160790  0.83184679  0.31823084  1.0
  O  O44  1  0.25155630  0.16391688  0.38230143  1.0
  O  O45  1  0.74887204  0.16389824  0.38230484  1.0
  O  O46  1  0.00023838  0.66549959  0.38239659  1.0
  O  O47  1  0.50024400  0.66629885  0.38077848  1.0
  O  O48  1  0.00004970  0.32804228  0.44607266  1.0
  O  O49  1  0.50005056  0.34114357  0.44603323  1.0
  O  O50  1  0.25340911  0.82804781  0.44658772  1.0
  O  O51  1  0.74673302  0.82804494  0.44659509  1.0
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